4-bromo-1-(3-fluoro-5-methylphenyl)butan-1-one

C11H12BrFO — CID 146006918

IUPAC4-bromo-1-(3-fluoro-5-methylphenyl)butan-1-one
SMILESCc1cc(F)cc(C(=O)CCCBr)c1
InChIInChI=1S/C11H12BrFO/c1-8-5-9(7-10(13)6-8)11(14)3-2-4-12/h5-7H,2-4H2,1H3
InChIKeyUKPCRRIAOJZCBZ-UHFFFAOYSA-N
MW259.12 g/mol
LogP3.49
Rot. Bonds4

About 4-bromo-1-(3-fluoro-5-methylphenyl)butan-1-one

4-bromo-1-(3-fluoro-5-methylphenyl)butan-1-one (PubChem CID 146006918) has the molecular formula C11H12BrFO and a molecular weight of 259.12 g/mol. Its IUPAC name is 4-bromo-1-(3-fluoro-5-methylphenyl)butan-1-one.

Molecular Properties

Compound Name4-bromo-1-(3-fluoro-5-methylphenyl)butan-1-one
PubChem CID146006918
Molecular FormulaC11H12BrFO
Molecular Weight259.12 g/mol
Exact Mass258.01
IUPAC Name4-bromo-1-(3-fluoro-5-methylphenyl)butan-1-one
SMILESCc1cc(F)cc(C(=O)CCCBr)c1
InChIInChI=1S/C11H12BrFO/c1-8-5-9(7-10(13)6-8)11(14)3-2-4-12/h5-7H,2-4H2,1H3
InChIKeyUKPCRRIAOJZCBZ-UHFFFAOYSA-N
XLogP3.49
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.12
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(3-fluoro-5-methylphenyl)-4-(methylamino)butan-1-one
CID 116555569
1-(3-fluoro-5-methylphenyl)-3-(methylamino)propan-1-one
CID 116561086
1-(3-fluoro-5-methylphenyl)-3-methoxypropan-1-one
CID 79704799
2-chloro-1-(3-fluoro-5-methylphenyl)ethanone
CID 91636154
1-(3-fluoro-5-methylphenyl)-4-methoxy-4-methylpentan-1-one
CID 103024524
3-(tert-butylamino)-1-(3-fluoro-5-methylphenyl)propan-1-one
CID 116557876
N-(2-bromoethyl)-N-cyclobutyl-3-fluoro-5-methylbenzamide
CID 102873053
1-(3,5-difluorophenyl)-4-methoxybutan-1-one
CID 62619901
3-(2,2-difluoroethoxy)-1-(3-fluoro-5-methylphenyl)propan-1-one
CID 103147239
5-bromo-1-(2-fluoro-4-methylphenyl)pentan-1-one
CID 146010026
2-[3-(3-bromopropanoyl)-5-methylphenyl]-2-hydroxyacetic acid
CID 134657720
1-(3,5-dimethylphenyl)-6-piperidin-1-ylhexan-1-one
CID 54177221

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(3-fluoro-5-methylphenyl)butan-1-one?
The IUPAC name of 4-bromo-1-(3-fluoro-5-methylphenyl)butan-1-one (CID 146006918) is 4-bromo-1-(3-fluoro-5-methylphenyl)butan-1-one.
What is the SMILES notation for 4-bromo-1-(3-fluoro-5-methylphenyl)butan-1-one?
The canonical SMILES for 4-bromo-1-(3-fluoro-5-methylphenyl)butan-1-one is Cc1cc(F)cc(C(=O)CCCBr)c1.
What is the InChIKey of 4-bromo-1-(3-fluoro-5-methylphenyl)butan-1-one?
The InChIKey is UKPCRRIAOJZCBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrFO/c1-8-5-9(7-10(13)6-8)11(14)3-2-4-12/h5-7H,2-4H2,1H3.
What are the key properties of 4-bromo-1-(3-fluoro-5-methylphenyl)butan-1-one?
4-bromo-1-(3-fluoro-5-methylphenyl)butan-1-one has a molecular weight of 259.12 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(3-fluoro-5-methylphenyl)butan-1-one is sourced from PubChem (CID 146006918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).