N-[(3-chloro-4-fluorophenyl)methyl]azepane-2-carboxamide

C14H18ClFN2O — CID 64568354

IUPACN-[(3-chloro-4-fluorophenyl)methyl]azepane-2-carboxamide
SMILESO=C(NCc1ccc(F)c(Cl)c1)C1CCCCCN1
InChIInChI=1S/C14H18ClFN2O/c15-11-8-10(5-6-12(11)16)9-18-14(19)13-4-2-1-3-7-17-13/h5-6,8,13,17H,1-4,7,9H2,(H,18,19)
InChIKeyAGLRIPNTPIPAED-UHFFFAOYSA-N
MW284.76 g/mol
LogP2.63
Rot. Bonds3

About N-[(3-chloro-4-fluorophenyl)methyl]azepane-2-carboxamide

N-[(3-chloro-4-fluorophenyl)methyl]azepane-2-carboxamide (PubChem CID 64568354) has the molecular formula C14H18ClFN2O and a molecular weight of 284.76 g/mol. Its IUPAC name is N-[(3-chloro-4-fluorophenyl)methyl]azepane-2-carboxamide.

Molecular Properties

Compound NameN-[(3-chloro-4-fluorophenyl)methyl]azepane-2-carboxamide
PubChem CID64568354
Molecular FormulaC14H18ClFN2O
Molecular Weight284.76 g/mol
Exact Mass284.11
IUPAC NameN-[(3-chloro-4-fluorophenyl)methyl]azepane-2-carboxamide
SMILESO=C(NCc1ccc(F)c(Cl)c1)C1CCCCCN1
InChIInChI=1S/C14H18ClFN2O/c15-11-8-10(5-6-12(11)16)9-18-14(19)13-4-2-1-3-7-17-13/h5-6,8,13,17H,1-4,7,9H2,(H,18,19)
InChIKeyAGLRIPNTPIPAED-UHFFFAOYSA-N
XLogP2.63
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.76
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[4-fluoro-3-(hydroxymethyl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 110012377
N-[(4-fluorophenyl)methyl]piperidine-2-carboxamide
CID 11615609
(2R)-N-[(3-fluoro-4-methylphenyl)methyl]piperidine-2-carboxamide
CID 93057625
N-[(2,5-difluorophenyl)methyl]piperidine-2-carboxamide
CID 63795889
N-[2-(4-chlorophenyl)ethyl]piperidine-2-carboxamide
CID 11521840
N-[(3-chloro-4-fluorophenyl)methyl]pyrrolidine-3-carboxamide
CID 63006866
2-[(3-chloro-4-fluorophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 62537256
4-amino-N-[(3-chloro-4-fluorophenyl)methyl]pyrrolidine-2-carboxamide
CID 123830306
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidine-2-carboxamide;hydrochloride
CID 119268706
N-[(3-chloro-4-fluorophenyl)methyl]-2-pyrrolidin-2-ylacetamide;hydrochloride
CID 119707933
N-[[3-(trifluoromethyl)phenyl]methyl]azepane-2-carboxamide
CID 64562207
(2S)-N-[(4-fluoro-3,5-dimethylphenyl)methyl]piperidine-2-carboxamide
CID 103812920

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-fluorophenyl)methyl]azepane-2-carboxamide?
The IUPAC name of N-[(3-chloro-4-fluorophenyl)methyl]azepane-2-carboxamide (CID 64568354) is N-[(3-chloro-4-fluorophenyl)methyl]azepane-2-carboxamide.
What is the SMILES notation for N-[(3-chloro-4-fluorophenyl)methyl]azepane-2-carboxamide?
The canonical SMILES for N-[(3-chloro-4-fluorophenyl)methyl]azepane-2-carboxamide is O=C(NCc1ccc(F)c(Cl)c1)C1CCCCCN1.
What is the InChIKey of N-[(3-chloro-4-fluorophenyl)methyl]azepane-2-carboxamide?
The InChIKey is AGLRIPNTPIPAED-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClFN2O/c15-11-8-10(5-6-12(11)16)9-18-14(19)13-4-2-1-3-7-17-13/h5-6,8,13,17H,1-4,7,9H2,(H,18,19).
What are the key properties of N-[(3-chloro-4-fluorophenyl)methyl]azepane-2-carboxamide?
N-[(3-chloro-4-fluorophenyl)methyl]azepane-2-carboxamide has a molecular weight of 284.76 g/mol, XLogP of 2.63, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-fluorophenyl)methyl]azepane-2-carboxamide is sourced from PubChem (CID 64568354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).