N-(3,4,5-trifluorophenyl)azepane-2-carboxamide

C13H15F3N2O — CID 64569548

IUPACN-(3,4,5-trifluorophenyl)azepane-2-carboxamide
SMILESO=C(Nc1cc(F)c(F)c(F)c1)C1CCCCCN1
InChIInChI=1S/C13H15F3N2O/c14-9-6-8(7-10(15)12(9)16)18-13(19)11-4-2-1-3-5-17-11/h6-7,11,17H,1-5H2,(H,18,19)
InChIKeyOSJROMUHKHHUSY-UHFFFAOYSA-N
MW272.27 g/mol
LogP2.57
Rot. Bonds2

About N-(3,4,5-trifluorophenyl)azepane-2-carboxamide

N-(3,4,5-trifluorophenyl)azepane-2-carboxamide (PubChem CID 64569548) has the molecular formula C13H15F3N2O and a molecular weight of 272.27 g/mol. Its IUPAC name is N-(3,4,5-trifluorophenyl)azepane-2-carboxamide.

Molecular Properties

Compound NameN-(3,4,5-trifluorophenyl)azepane-2-carboxamide
PubChem CID64569548
Molecular FormulaC13H15F3N2O
Molecular Weight272.27 g/mol
Exact Mass272.11
IUPAC NameN-(3,4,5-trifluorophenyl)azepane-2-carboxamide
SMILESO=C(Nc1cc(F)c(F)c(F)c1)C1CCCCCN1
InChIInChI=1S/C13H15F3N2O/c14-9-6-8(7-10(15)12(9)16)18-13(19)11-4-2-1-3-5-17-11/h6-7,11,17H,1-5H2,(H,18,19)
InChIKeyOSJROMUHKHHUSY-UHFFFAOYSA-N
XLogP2.57
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.27
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-N-(3,4,5-trifluorophenyl)piperidine-2-carboxamide
CID 113266184
(2R)-N-(3,4,5-trifluorophenyl)piperidine-2-carboxamide;hydrochloride
CID 119707989
N-(3,4,5-trifluorophenyl)pyrrolidine-2-carboxamide
CID 55119315
N-(3,5-difluoro-4-iodophenyl)pyrrolidine-2-carboxamide;hydrochloride
CID 119312522
N-(3,4-difluorophenyl)pyrrolidine-2-carboxamide
CID 18073046
(2R)-N-(2,3,5,6-tetrafluorophenyl)pyrrolidine-2-carboxamide
CID 107641757
N-(4-fluoro-3-methylphenyl)piperidine-2-carboxamide
CID 62814041
N-(3-bromo-4-fluorophenyl)piperidine-2-carboxamide
CID 115733745
5-[[(2R)-piperidine-2-carbonyl]amino]benzene-1,3-dicarboxamide
CID 104913671
(2R)-N-(3-carbamoyl-4-fluorophenyl)piperidine-2-carboxamide
CID 103808664
N-[4-(difluoromethoxy)-3-fluorophenyl]piperidine-2-carboxamide
CID 60927756
N-(4-chloro-3-fluorophenyl)pyrrolidine-2-carboxamide;hydrochloride
CID 119281092

Frequently Asked Questions

What is the IUPAC name of N-(3,4,5-trifluorophenyl)azepane-2-carboxamide?
The IUPAC name of N-(3,4,5-trifluorophenyl)azepane-2-carboxamide (CID 64569548) is N-(3,4,5-trifluorophenyl)azepane-2-carboxamide.
What is the SMILES notation for N-(3,4,5-trifluorophenyl)azepane-2-carboxamide?
The canonical SMILES for N-(3,4,5-trifluorophenyl)azepane-2-carboxamide is O=C(Nc1cc(F)c(F)c(F)c1)C1CCCCCN1.
What is the InChIKey of N-(3,4,5-trifluorophenyl)azepane-2-carboxamide?
The InChIKey is OSJROMUHKHHUSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2O/c14-9-6-8(7-10(15)12(9)16)18-13(19)11-4-2-1-3-5-17-11/h6-7,11,17H,1-5H2,(H,18,19).
What are the key properties of N-(3,4,5-trifluorophenyl)azepane-2-carboxamide?
N-(3,4,5-trifluorophenyl)azepane-2-carboxamide has a molecular weight of 272.27 g/mol, XLogP of 2.57, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4,5-trifluorophenyl)azepane-2-carboxamide is sourced from PubChem (CID 64569548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).