N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-4,4-difluoro-N-methylcyclohexane-1-carboxamide

C16H17BrF5NO — CID 163259820

IUPACN-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-4,4-difluoro-N-methylcyclohexane-1-carboxamide
SMILESCN(C(=O)C1CCC(F)(F)CC1)[C@@H](c1ccc(Br)cc1)C(F)(F)F
InChIInChI=1S/C16H17BrF5NO/c1-23(14(24)11-6-8-15(18,19)9-7-11)13(16(20,21)22)10-2-4-12(17)5-3-10/h2-5,11,13H,6-9H2,1H3/t13-/m0/s1
InChIKeyFVVKLPWLOPGZHL-ZDUSSCGKSA-N
MW414.21 g/mol
LogP5.34
Rot. Bonds3

About N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-4,4-difluoro-N-methylcyclohexane-1-carboxamide

N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-4,4-difluoro-N-methylcyclohexane-1-carboxamide (PubChem CID 163259820) has the molecular formula C16H17BrF5NO and a molecular weight of 414.21 g/mol. Its IUPAC name is N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-4,4-difluoro-N-methylcyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-4,4-difluoro-N-methylcyclohexane-1-carboxamide
PubChem CID163259820
Molecular FormulaC16H17BrF5NO
Molecular Weight414.21 g/mol
Exact Mass413.04
IUPAC NameN-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-4,4-difluoro-N-methylcyclohexane-1-carboxamide
SMILESCN(C(=O)C1CCC(F)(F)CC1)[C@@H](c1ccc(Br)cc1)C(F)(F)F
InChIInChI=1S/C16H17BrF5NO/c1-23(14(24)11-6-8-15(18,19)9-7-11)13(16(20,21)22)10-2-4-12(17)5-3-10/h2-5,11,13H,6-9H2,1H3/t13-/m0/s1
InChIKeyFVVKLPWLOPGZHL-ZDUSSCGKSA-N
XLogP5.34
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.21
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-4,4-difluoro-N-methylcyclohexane-1-carboxamide?
The IUPAC name of N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-4,4-difluoro-N-methylcyclohexane-1-carboxamide (CID 163259820) is N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-4,4-difluoro-N-methylcyclohexane-1-carboxamide.
What is the SMILES notation for N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-4,4-difluoro-N-methylcyclohexane-1-carboxamide?
The canonical SMILES for N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-4,4-difluoro-N-methylcyclohexane-1-carboxamide is CN(C(=O)C1CCC(F)(F)CC1)[C@@H](c1ccc(Br)cc1)C(F)(F)F.
What is the InChIKey of N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-4,4-difluoro-N-methylcyclohexane-1-carboxamide?
The InChIKey is FVVKLPWLOPGZHL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H17BrF5NO/c1-23(14(24)11-6-8-15(18,19)9-7-11)13(16(20,21)22)10-2-4-12(17)5-3-10/h2-5,11,13H,6-9H2,1H3/t13-/m0/s1.
What are the key properties of N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-4,4-difluoro-N-methylcyclohexane-1-carboxamide?
N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-4,4-difluoro-N-methylcyclohexane-1-carboxamide has a molecular weight of 414.21 g/mol, XLogP of 5.34, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-4,4-difluoro-N-methylcyclohexane-1-carboxamide is sourced from PubChem (CID 163259820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).