N-[4-(trifluoromethylsulfanyl)phenyl]azepane-2-carboxamide

C14H17F3N2OS — CID 64563218

IUPACN-[4-(trifluoromethylsulfanyl)phenyl]azepane-2-carboxamide
SMILESO=C(Nc1ccc(SC(F)(F)F)cc1)C1CCCCCN1
InChIInChI=1S/C14H17F3N2OS/c15-14(16,17)21-11-7-5-10(6-8-11)19-13(20)12-4-2-1-3-9-18-12/h5-8,12,18H,1-4,9H2,(H,19,20)
InChIKeyUYZXYRXQIBQXDB-UHFFFAOYSA-N
MW318.36 g/mol
LogP3.77
Rot. Bonds3

About N-[4-(trifluoromethylsulfanyl)phenyl]azepane-2-carboxamide

N-[4-(trifluoromethylsulfanyl)phenyl]azepane-2-carboxamide (PubChem CID 64563218) has the molecular formula C14H17F3N2OS and a molecular weight of 318.36 g/mol. Its IUPAC name is N-[4-(trifluoromethylsulfanyl)phenyl]azepane-2-carboxamide.

Molecular Properties

Compound NameN-[4-(trifluoromethylsulfanyl)phenyl]azepane-2-carboxamide
PubChem CID64563218
Molecular FormulaC14H17F3N2OS
Molecular Weight318.36 g/mol
Exact Mass318.10
IUPAC NameN-[4-(trifluoromethylsulfanyl)phenyl]azepane-2-carboxamide
SMILESO=C(Nc1ccc(SC(F)(F)F)cc1)C1CCCCCN1
InChIInChI=1S/C14H17F3N2OS/c15-14(16,17)21-11-7-5-10(6-8-11)19-13(20)12-4-2-1-3-9-18-12/h5-8,12,18H,1-4,9H2,(H,19,20)
InChIKeyUYZXYRXQIBQXDB-UHFFFAOYSA-N
XLogP3.77
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.36
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-tert-butylsulfanylphenyl)piperidine-2-carboxamide;hydrochloride
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N-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide
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(2S)-N-(4-acetamidophenyl)pyrrolidine-2-carboxamide
CID 22691413
(2R)-N-[2-(trifluoromethylsulfanyl)phenyl]piperidine-2-carboxamide
CID 104912846
2-methyl-N-[4-(trifluoromethylsulfanyl)phenyl]pyrrolidine-3-carboxamide
CID 79389152
N-pyridin-4-ylazocane-2-carboxamide
CID 114240041
(2R)-N-(4-methylphenyl)piperidine-2-carboxamide;hydrochloride
CID 119670939
(2S)-N-(4-bromophenyl)piperidine-2-carboxamide;hydrochloride
CID 119670350
(2S)-N-phenylpiperidine-2-carboxamide;hydrochloride
CID 68574355
(2S)-N-[4-(2-methylpropanoylamino)phenyl]piperidine-2-carboxamide
CID 103808067
(2R)-N-[4-(2,2,2-trifluoroethoxy)phenyl]piperidine-2-carboxamide;hydrochloride
CID 119698605

Frequently Asked Questions

What is the IUPAC name of N-[4-(trifluoromethylsulfanyl)phenyl]azepane-2-carboxamide?
The IUPAC name of N-[4-(trifluoromethylsulfanyl)phenyl]azepane-2-carboxamide (CID 64563218) is N-[4-(trifluoromethylsulfanyl)phenyl]azepane-2-carboxamide.
What is the SMILES notation for N-[4-(trifluoromethylsulfanyl)phenyl]azepane-2-carboxamide?
The canonical SMILES for N-[4-(trifluoromethylsulfanyl)phenyl]azepane-2-carboxamide is O=C(Nc1ccc(SC(F)(F)F)cc1)C1CCCCCN1.
What is the InChIKey of N-[4-(trifluoromethylsulfanyl)phenyl]azepane-2-carboxamide?
The InChIKey is UYZXYRXQIBQXDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N2OS/c15-14(16,17)21-11-7-5-10(6-8-11)19-13(20)12-4-2-1-3-9-18-12/h5-8,12,18H,1-4,9H2,(H,19,20).
What are the key properties of N-[4-(trifluoromethylsulfanyl)phenyl]azepane-2-carboxamide?
N-[4-(trifluoromethylsulfanyl)phenyl]azepane-2-carboxamide has a molecular weight of 318.36 g/mol, XLogP of 3.77, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(trifluoromethylsulfanyl)phenyl]azepane-2-carboxamide is sourced from PubChem (CID 64563218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).