2-(3-bromo-4-fluorophenyl)pentan-3-one

C11H12BrFO — CID 79308165

IUPAC2-(3-bromo-4-fluorophenyl)pentan-3-one
SMILESCCC(=O)C(C)c1ccc(F)c(Br)c1
InChIInChI=1S/C11H12BrFO/c1-3-11(14)7(2)8-4-5-10(13)9(12)6-8/h4-7H,3H2,1-2H3
InChIKeyMLFOKKIHAARWLM-UHFFFAOYSA-N
MW259.12 g/mol
LogP3.67
Rot. Bonds3

About 2-(3-bromo-4-fluorophenyl)pentan-3-one

2-(3-bromo-4-fluorophenyl)pentan-3-one (PubChem CID 79308165) has the molecular formula C11H12BrFO and a molecular weight of 259.12 g/mol. Its IUPAC name is 2-(3-bromo-4-fluorophenyl)pentan-3-one.

Molecular Properties

Compound Name2-(3-bromo-4-fluorophenyl)pentan-3-one
PubChem CID79308165
Molecular FormulaC11H12BrFO
Molecular Weight259.12 g/mol
Exact Mass258.01
IUPAC Name2-(3-bromo-4-fluorophenyl)pentan-3-one
SMILESCCC(=O)C(C)c1ccc(F)c(Br)c1
InChIInChI=1S/C11H12BrFO/c1-3-11(14)7(2)8-4-5-10(13)9(12)6-8/h4-7H,3H2,1-2H3
InChIKeyMLFOKKIHAARWLM-UHFFFAOYSA-N
XLogP3.67
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.12
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-(3,4-difluorophenyl)pentan-3-one
CID 79307864
1-(3-bromo-4-fluorophenyl)-1-propoxybutan-2-one
CID 83225505
2-(5-bromo-2-fluorophenyl)pentan-3-one
CID 82973911
2-bromo-1-fluoro-4-(1-fluoroethyl)benzene
CID 84686324
1-(3-bromo-4-fluorophenyl)-1-ethoxypropan-2-one
CID 83225605
(3-bromo-4-fluorophenyl)-(4-butan-2-ylphenyl)methanone
CID 107949643
4-(3-bromo-4-fluorophenyl)-4-hydroxy-2,3-dimethylbutanoic acid
CID 79414114
ethyl 4-amino-4-(3-bromo-4-fluorophenyl)butanoate
CID 79735551
1-(3-bromo-4-fluorophenyl)-3-methylhexan-1-ol
CID 65147954
1-(3-bromo-4-fluorophenyl)-2-propylpentan-1-ol
CID 82988198
ethyl 3-(3-bromo-4-fluorophenyl)-3-(dimethylamino)propanoate
CID 64541807
2-bromo-4-(3-chlorobutan-2-yl)-1-fluorobenzene
CID 66471050

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-fluorophenyl)pentan-3-one?
The IUPAC name of 2-(3-bromo-4-fluorophenyl)pentan-3-one (CID 79308165) is 2-(3-bromo-4-fluorophenyl)pentan-3-one.
What is the SMILES notation for 2-(3-bromo-4-fluorophenyl)pentan-3-one?
The canonical SMILES for 2-(3-bromo-4-fluorophenyl)pentan-3-one is CCC(=O)C(C)c1ccc(F)c(Br)c1.
What is the InChIKey of 2-(3-bromo-4-fluorophenyl)pentan-3-one?
The InChIKey is MLFOKKIHAARWLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrFO/c1-3-11(14)7(2)8-4-5-10(13)9(12)6-8/h4-7H,3H2,1-2H3.
What are the key properties of 2-(3-bromo-4-fluorophenyl)pentan-3-one?
2-(3-bromo-4-fluorophenyl)pentan-3-one has a molecular weight of 259.12 g/mol, XLogP of 3.67, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-fluorophenyl)pentan-3-one is sourced from PubChem (CID 79308165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).