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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


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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
CAS Registry number:
Iupac name:
Molecular Formula:
Molecular Weight:
Canonical SMILES:
Chemical and Physical Properties
Boiling Point:
439.6°C at 760 mmHg
Refractive Index:
Flash Point:
Computed Properties:
Molecular Weight:538.351098 [g/mol]
Molecular Formula:C17H14F12N2O2S
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
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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