1-(4-chloro-3-fluorophenyl)-3-hydroxy-3-methylpentan-2-one

C12H14ClFO2 — CID 107884147

IUPAC1-(4-chloro-3-fluorophenyl)-3-hydroxy-3-methylpentan-2-one
SMILESCCC(C)(O)C(=O)Cc1ccc(Cl)c(F)c1
InChIInChI=1S/C12H14ClFO2/c1-3-12(2,16)11(15)7-8-4-5-9(13)10(14)6-8/h4-6,16H,3,7H2,1-2H3
InChIKeyXBXGNSMMTRBBIO-UHFFFAOYSA-N
MW244.69 g/mol
LogP2.75
Rot. Bonds4

About 1-(4-chloro-3-fluorophenyl)-3-hydroxy-3-methylpentan-2-one

1-(4-chloro-3-fluorophenyl)-3-hydroxy-3-methylpentan-2-one (PubChem CID 107884147) has the molecular formula C12H14ClFO2 and a molecular weight of 244.69 g/mol. Its IUPAC name is 1-(4-chloro-3-fluorophenyl)-3-hydroxy-3-methylpentan-2-one.

Molecular Properties

Compound Name1-(4-chloro-3-fluorophenyl)-3-hydroxy-3-methylpentan-2-one
PubChem CID107884147
Molecular FormulaC12H14ClFO2
Molecular Weight244.69 g/mol
Exact Mass244.07
IUPAC Name1-(4-chloro-3-fluorophenyl)-3-hydroxy-3-methylpentan-2-one
SMILESCCC(C)(O)C(=O)Cc1ccc(Cl)c(F)c1
InChIInChI=1S/C12H14ClFO2/c1-3-12(2,16)11(15)7-8-4-5-9(13)10(14)6-8/h4-6,16H,3,7H2,1-2H3
InChIKeyXBXGNSMMTRBBIO-UHFFFAOYSA-N
XLogP2.75
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.69
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-chloro-3-fluorophenyl)-3,3-difluorobutan-2-one
CID 130985316
1-(4-chloro-3-fluorophenyl)-3-(dimethylamino)-3-methylpentan-2-one
CID 107884029
1-(2,3-dihydro-1H-inden-5-yl)-3-hydroxy-3-methylpentan-2-one
CID 103446716
1-(4-chloro-3-fluorophenyl)-3-hydroxypentan-2-one
CID 107884157
1-(4-chloro-3-fluorophenyl)-3-ethylpentane-2,3-diol
CID 114012679
1-(4-chloro-3-fluorophenyl)-4-methylpent-3-en-2-one
CID 107884163
2-[(4-chloro-3-fluorophenyl)methyl]-2-methylpentanoic acid
CID 107883005
1-chloro-4-ethyl-2-fluorobenzene
CID 18711819
1-(4-chloro-3-fluorophenyl)-3-methyl-3-piperidin-3-ylbutan-2-one
CID 107890407
2-(4-chloro-3-fluorophenyl)-1-(3,5-dimethylphenyl)ethanone
CID 107890556
1-amino-2-[(4-chloro-3-fluorophenyl)methyl]butan-2-ol
CID 107883693
1-amino-2-[(4-chloro-3-fluorophenyl)methyl]-4,4-dimethylpentan-3-one
CID 59670696

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-fluorophenyl)-3-hydroxy-3-methylpentan-2-one?
The IUPAC name of 1-(4-chloro-3-fluorophenyl)-3-hydroxy-3-methylpentan-2-one (CID 107884147) is 1-(4-chloro-3-fluorophenyl)-3-hydroxy-3-methylpentan-2-one.
What is the SMILES notation for 1-(4-chloro-3-fluorophenyl)-3-hydroxy-3-methylpentan-2-one?
The canonical SMILES for 1-(4-chloro-3-fluorophenyl)-3-hydroxy-3-methylpentan-2-one is CCC(C)(O)C(=O)Cc1ccc(Cl)c(F)c1.
What is the InChIKey of 1-(4-chloro-3-fluorophenyl)-3-hydroxy-3-methylpentan-2-one?
The InChIKey is XBXGNSMMTRBBIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClFO2/c1-3-12(2,16)11(15)7-8-4-5-9(13)10(14)6-8/h4-6,16H,3,7H2,1-2H3.
What are the key properties of 1-(4-chloro-3-fluorophenyl)-3-hydroxy-3-methylpentan-2-one?
1-(4-chloro-3-fluorophenyl)-3-hydroxy-3-methylpentan-2-one has a molecular weight of 244.69 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3-fluorophenyl)-3-hydroxy-3-methylpentan-2-one is sourced from PubChem (CID 107884147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).