5-bromo-1-(2-fluoro-4-methylphenyl)pentan-1-one

C12H14BrFO — CID 146010026

IUPAC5-bromo-1-(2-fluoro-4-methylphenyl)pentan-1-one
SMILESCc1ccc(C(=O)CCCCBr)c(F)c1
InChIInChI=1S/C12H14BrFO/c1-9-5-6-10(11(14)8-9)12(15)4-2-3-7-13/h5-6,8H,2-4,7H2,1H3
InChIKeyPHPPNCKJDWFFSL-UHFFFAOYSA-N
MW273.14 g/mol
LogP3.88
Rot. Bonds5

About 5-bromo-1-(2-fluoro-4-methylphenyl)pentan-1-one

5-bromo-1-(2-fluoro-4-methylphenyl)pentan-1-one (PubChem CID 146010026) has the molecular formula C12H14BrFO and a molecular weight of 273.14 g/mol. Its IUPAC name is 5-bromo-1-(2-fluoro-4-methylphenyl)pentan-1-one.

Molecular Properties

Compound Name5-bromo-1-(2-fluoro-4-methylphenyl)pentan-1-one
PubChem CID146010026
Molecular FormulaC12H14BrFO
Molecular Weight273.14 g/mol
Exact Mass272.02
IUPAC Name5-bromo-1-(2-fluoro-4-methylphenyl)pentan-1-one
SMILESCc1ccc(C(=O)CCCCBr)c(F)c1
InChIInChI=1S/C12H14BrFO/c1-9-5-6-10(11(14)8-9)12(15)4-2-3-7-13/h5-6,8H,2-4,7H2,1H3
InChIKeyPHPPNCKJDWFFSL-UHFFFAOYSA-N
XLogP3.88
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.14
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 5-bromo-1-(2-fluoro-4-methylphenyl)pentan-1-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-(2-fluoro-4-methylphenyl)octan-1-one
CID 114966540
6-bromo-1-(2,5-dimethylphenyl)hexan-1-one
CID 146006476
12-bromo-1-(2-hydroxy-4-methylphenyl)dodecan-1-one
CID 11696351
1-(2-fluoro-4-methylphenyl)butan-1-one
CID 83957348
5-bromo-1-(2-methoxy-5-methylphenyl)pentan-1-one
CID 146007223
1-(2-fluoro-4-methylphenyl)-4-pyrrolidin-1-ylbutan-1-one
CID 58514896
1-(2-fluoro-5-methylphenyl)decan-1-one
CID 114966456
2-amino-1-(2-fluoro-4-methylphenyl)ethanone
CID 59233227
3-cyclopropyl-1-(2-fluoro-4-methylphenyl)propan-1-one
CID 114978262
1-(2-amino-4-fluoro-5-methylphenyl)-5-bromopentan-1-one
CID 155242735
3-bromo-1-(2-ethyl-4-methylphenyl)propan-1-one
CID 134624571
methyl 2-(3-bromopropanoyl)-4-methylbenzoate
CID 134633943

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-(2-fluoro-4-methylphenyl)pentan-1-one?
The IUPAC name of 5-bromo-1-(2-fluoro-4-methylphenyl)pentan-1-one (CID 146010026) is 5-bromo-1-(2-fluoro-4-methylphenyl)pentan-1-one.
What is the SMILES notation for 5-bromo-1-(2-fluoro-4-methylphenyl)pentan-1-one?
The canonical SMILES for 5-bromo-1-(2-fluoro-4-methylphenyl)pentan-1-one is Cc1ccc(C(=O)CCCCBr)c(F)c1.
What is the InChIKey of 5-bromo-1-(2-fluoro-4-methylphenyl)pentan-1-one?
The InChIKey is PHPPNCKJDWFFSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrFO/c1-9-5-6-10(11(14)8-9)12(15)4-2-3-7-13/h5-6,8H,2-4,7H2,1H3.
What are the key properties of 5-bromo-1-(2-fluoro-4-methylphenyl)pentan-1-one?
5-bromo-1-(2-fluoro-4-methylphenyl)pentan-1-one has a molecular weight of 273.14 g/mol, XLogP of 3.88, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-(2-fluoro-4-methylphenyl)pentan-1-one is sourced from PubChem (CID 146010026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).