1-[(4-fluorophenyl)methyl]azepan-2-one

C13H16FNO — CID 154273809

IUPAC1-[(4-fluorophenyl)methyl]azepan-2-one
SMILESO=C1CCCCCN1Cc1ccc(F)cc1
InChIInChI=1S/C13H16FNO/c14-12-7-5-11(6-8-12)10-15-9-3-1-2-4-13(15)16/h5-8H,1-4,9-10H2
InChIKeyVLJBZGCFZPFPQT-UHFFFAOYSA-N
MW221.28 g/mol
LogP2.73
Rot. Bonds2

About 1-[(4-fluorophenyl)methyl]azepan-2-one

1-[(4-fluorophenyl)methyl]azepan-2-one (PubChem CID 154273809) has the molecular formula C13H16FNO and a molecular weight of 221.28 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]azepan-2-one.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]azepan-2-one
PubChem CID154273809
Molecular FormulaC13H16FNO
Molecular Weight221.28 g/mol
Exact Mass221.12
IUPAC Name1-[(4-fluorophenyl)methyl]azepan-2-one
SMILESO=C1CCCCCN1Cc1ccc(F)cc1
InChIInChI=1S/C13H16FNO/c14-12-7-5-11(6-8-12)10-15-9-3-1-2-4-13(15)16/h5-8H,1-4,9-10H2
InChIKeyVLJBZGCFZPFPQT-UHFFFAOYSA-N
XLogP2.73
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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1-[(4-bromophenyl)methyl]azepan-2-one
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1-[(4-phenylphenyl)methyl]azepan-2-one
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1-[(2-amino-4-fluorophenyl)methyl]azepan-2-one
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1-[[2-(aminomethyl)-4-fluorophenyl]methyl]azocan-2-one
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1-[[3-(aminomethyl)-4-fluorophenyl]methyl]azepan-2-one
CID 114012007
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1-[(4-fluorophenyl)methyl]-1,4-diazepane-2,5-dione
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2-fluoro-4-[(2-oxopiperidin-1-yl)methyl]benzoic acid
CID 106698788
4-[(4-fluorophenyl)methyl]-1-propan-2-yl-1,4-diazepan-5-one
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Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]azepan-2-one?
The IUPAC name of 1-[(4-fluorophenyl)methyl]azepan-2-one (CID 154273809) is 1-[(4-fluorophenyl)methyl]azepan-2-one.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]azepan-2-one?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]azepan-2-one is O=C1CCCCCN1Cc1ccc(F)cc1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]azepan-2-one?
The InChIKey is VLJBZGCFZPFPQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO/c14-12-7-5-11(6-8-12)10-15-9-3-1-2-4-13(15)16/h5-8H,1-4,9-10H2.
What are the key properties of 1-[(4-fluorophenyl)methyl]azepan-2-one?
1-[(4-fluorophenyl)methyl]azepan-2-one has a molecular weight of 221.28 g/mol, XLogP of 2.73, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]azepan-2-one is sourced from PubChem (CID 154273809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).