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Chemical Product CAS:6350-80-72-[(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptanoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

CAS:6350-80-7
2-[(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptanoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

  • CAS No:

    6350-80-7
  • Name:

    2-[(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptanoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
  • Molecular Formula:

    C17H14F12N2O2S
  • Molecular Weight:

    538.3511
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2-[(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluorohepta ( CASNO:6350-80-7 )

Identification and Related Records
Name:
2-[(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptanoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CAS Registry number:
6350-80-7
Iupac name:
2-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptanoylamino)-6-methyl-4,5,6,
7-tetrahydro-1-benzothiophene-3-carboxamide
Synonyms:
AC1NPKL6
AKOS003872502
2-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptanoylamino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
6350-80-7
Molecular Formula:
C17H14F12N2O2S
Molecular Weight:
538.3511
Inchi:
InChI=1/C17H14F12N2O2S/c1-5-2-3-6-7(4-5)34-10(8(6)9(30)32)31-12(33)14(22,23)16(26,27)17(28,29)15(24,25)13(20,21)11(18)19/h5,11H,2-4H2,1H3,(H2,30,32)(H,31,33)
Canonical SMILES:
CC1CCC2=C(C1)SC(=C2C(=O)N)NC(=O)C(C(C(C(C(C(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
Chemical and Physical Properties
Density:
1.555g/cm3
Boiling Point:
439.6°C at 760 mmHg
Refractive Index:
1.457
Flash Point:
219.7°C
Computed Properties:
Molecular Weight:538.351098 [g/mol]
Molecular Formula:C17H14F12N2O2S
XLogP3-AA:6.4
H-Bond Donor:2
H-Bond Acceptor:15
Rotatable Bond Count:8
Tautomer Count:7
Exact Mass:538.058437
MonoIsotopic Mass:538.058437
Topological Polar Surface Area:100
Heavy Atom Count:34
Formal Charge:0
Complexity:809
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:1
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:2
Feature 3D Donor Count:2
Feature 3D Ring Count:2
Effective Rotor Count:9.8
Conformer Sampling RMSD:1.4
CID Conformer Count:116
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