1-(3-bromo-4-fluorophenyl)azepan-2-one

C12H13BrFNO — CID 104779696

IUPAC1-(3-bromo-4-fluorophenyl)azepan-2-one
SMILESO=C1CCCCCN1c1ccc(F)c(Br)c1
InChIInChI=1S/C12H13BrFNO/c13-10-8-9(5-6-11(10)14)15-7-3-1-2-4-12(15)16/h5-6,8H,1-4,7H2
InChIKeyLCNOKVJWIKHKEL-UHFFFAOYSA-N
MW286.14 g/mol
LogP3.50
Rot. Bonds1

About 1-(3-bromo-4-fluorophenyl)azepan-2-one

1-(3-bromo-4-fluorophenyl)azepan-2-one (PubChem CID 104779696) has the molecular formula C12H13BrFNO and a molecular weight of 286.14 g/mol. Its IUPAC name is 1-(3-bromo-4-fluorophenyl)azepan-2-one.

Molecular Properties

Compound Name1-(3-bromo-4-fluorophenyl)azepan-2-one
PubChem CID104779696
Molecular FormulaC12H13BrFNO
Molecular Weight286.14 g/mol
Exact Mass285.02
IUPAC Name1-(3-bromo-4-fluorophenyl)azepan-2-one
SMILESO=C1CCCCCN1c1ccc(F)c(Br)c1
InChIInChI=1S/C12H13BrFNO/c13-10-8-9(5-6-11(10)14)15-7-3-1-2-4-12(15)16/h5-6,8H,1-4,7H2
InChIKeyLCNOKVJWIKHKEL-UHFFFAOYSA-N
XLogP3.50
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.14
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1-(3-bromo-4-fluorophenyl)azepan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-amino-3-bromophenyl)piperidin-2-one
CID 82864557
2-fluoro-5-(2-oxopiperidin-1-yl)benzonitrile
CID 79686870
2-bromo-4-(2-oxopiperidin-1-yl)benzenecarbothioamide
CID 112736135
1-(4-chlorophenyl)piperidin-2-one
CID 53422142
1-(3-fluoro-4-methoxyphenyl)piperidin-2-one
CID 142754617
1-(4-aminophenyl)azepan-2-one
CID 58962781
1-(5-bromo-4-fluoro-2-methylphenyl)piperidin-2-one
CID 107592762
2-bromo-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide
CID 55257523
1-(3-bromo-4-fluorophenyl)pyrrolidin-2-imine
CID 104779800
(E)-3-[2-fluoro-5-(2-oxopiperidin-1-yl)phenyl]prop-2-enoic acid
CID 104781492
3-[2-fluoro-4-(2-oxoazepan-1-yl)phenyl]prop-2-enoic acid
CID 77069457
1-[4-(2-oxopyrrolidin-1-yl)phenyl]pyrrolidin-2-one
CID 822790

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-fluorophenyl)azepan-2-one?
The IUPAC name of 1-(3-bromo-4-fluorophenyl)azepan-2-one (CID 104779696) is 1-(3-bromo-4-fluorophenyl)azepan-2-one.
What is the SMILES notation for 1-(3-bromo-4-fluorophenyl)azepan-2-one?
The canonical SMILES for 1-(3-bromo-4-fluorophenyl)azepan-2-one is O=C1CCCCCN1c1ccc(F)c(Br)c1.
What is the InChIKey of 1-(3-bromo-4-fluorophenyl)azepan-2-one?
The InChIKey is LCNOKVJWIKHKEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrFNO/c13-10-8-9(5-6-11(10)14)15-7-3-1-2-4-12(15)16/h5-6,8H,1-4,7H2.
What are the key properties of 1-(3-bromo-4-fluorophenyl)azepan-2-one?
1-(3-bromo-4-fluorophenyl)azepan-2-one has a molecular weight of 286.14 g/mol, XLogP of 3.50, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-fluorophenyl)azepan-2-one is sourced from PubChem (CID 104779696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).