3-[(2-bromo-4-fluorophenyl)methyl]-5-hydroxypentan-2-one

C12H14BrFO2 — CID 103343950

IUPAC3-[(2-bromo-4-fluorophenyl)methyl]-5-hydroxypentan-2-one
SMILESCC(=O)C(CCO)Cc1ccc(F)cc1Br
InChIInChI=1S/C12H14BrFO2/c1-8(16)9(4-5-15)6-10-2-3-11(14)7-12(10)13/h2-3,7,9,15H,4-6H2,1H3
InChIKeyUKQAJQNSDVFQLZ-UHFFFAOYSA-N
MW289.14 g/mol
LogP2.72
Rot. Bonds5

About 3-[(2-bromo-4-fluorophenyl)methyl]-5-hydroxypentan-2-one

3-[(2-bromo-4-fluorophenyl)methyl]-5-hydroxypentan-2-one (PubChem CID 103343950) has the molecular formula C12H14BrFO2 and a molecular weight of 289.14 g/mol. Its IUPAC name is 3-[(2-bromo-4-fluorophenyl)methyl]-5-hydroxypentan-2-one.

Molecular Properties

Compound Name3-[(2-bromo-4-fluorophenyl)methyl]-5-hydroxypentan-2-one
PubChem CID103343950
Molecular FormulaC12H14BrFO2
Molecular Weight289.14 g/mol
Exact Mass288.02
IUPAC Name3-[(2-bromo-4-fluorophenyl)methyl]-5-hydroxypentan-2-one
SMILESCC(=O)C(CCO)Cc1ccc(F)cc1Br
InChIInChI=1S/C12H14BrFO2/c1-8(16)9(4-5-15)6-10-2-3-11(14)7-12(10)13/h2-3,7,9,15H,4-6H2,1H3
InChIKeyUKQAJQNSDVFQLZ-UHFFFAOYSA-N
XLogP2.72
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.14
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(4-fluoro-2-methylphenyl)methyl]-5-hydroxypentan-2-one
CID 103344079
3-[(2-bromo-4-fluorophenyl)methylamino]butan-1-ol
CID 81421994
1-(2-bromo-4-fluorophenyl)-3-methylbut-3-en-2-one
CID 103446388
3-[(5-bromothiophen-2-yl)methyl]-5-hydroxypentan-2-one
CID 103344007
1-(2-bromo-4-fluorophenyl)-3,3-dimethylbutan-2-ol
CID 62605952
2-[(2-bromo-4-fluorophenyl)methyl]-3-(3-chlorophenyl)propanoic acid
CID 60793370
1-(2-bromo-4-fluorophenyl)-3-(2,4-difluorophenyl)propan-2-ol
CID 64561385
1-(2-bromo-4-fluorophenyl)-3-(dimethylamino)-3-methylbutan-2-one
CID 79047983
2-amino-N-[(2-bromo-4-fluorophenyl)methyl]propanamide
CID 119297944
2-bromo-1-[3-chloro-2-(chloromethyl)propyl]-4-fluorobenzene
CID 79447558
3-(2-bromo-4-fluorophenyl)-2-chloropropanal
CID 62395523
N-[2-[(2-bromo-4-fluorophenyl)methylamino]ethyl]-2-methylpropanamide
CID 103608711

Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromo-4-fluorophenyl)methyl]-5-hydroxypentan-2-one?
The IUPAC name of 3-[(2-bromo-4-fluorophenyl)methyl]-5-hydroxypentan-2-one (CID 103343950) is 3-[(2-bromo-4-fluorophenyl)methyl]-5-hydroxypentan-2-one.
What is the SMILES notation for 3-[(2-bromo-4-fluorophenyl)methyl]-5-hydroxypentan-2-one?
The canonical SMILES for 3-[(2-bromo-4-fluorophenyl)methyl]-5-hydroxypentan-2-one is CC(=O)C(CCO)Cc1ccc(F)cc1Br.
What is the InChIKey of 3-[(2-bromo-4-fluorophenyl)methyl]-5-hydroxypentan-2-one?
The InChIKey is UKQAJQNSDVFQLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrFO2/c1-8(16)9(4-5-15)6-10-2-3-11(14)7-12(10)13/h2-3,7,9,15H,4-6H2,1H3.
What are the key properties of 3-[(2-bromo-4-fluorophenyl)methyl]-5-hydroxypentan-2-one?
3-[(2-bromo-4-fluorophenyl)methyl]-5-hydroxypentan-2-one has a molecular weight of 289.14 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromo-4-fluorophenyl)methyl]-5-hydroxypentan-2-one is sourced from PubChem (CID 103343950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).