1-(3-chloro-2-fluorophenyl)-3-hydroxy-4,4-dimethylpentan-2-one

C13H16ClFO2 — CID 103456371

IUPAC1-(3-chloro-2-fluorophenyl)-3-hydroxy-4,4-dimethylpentan-2-one
SMILESCC(C)(C)C(O)C(=O)Cc1cccc(Cl)c1F
InChIInChI=1S/C13H16ClFO2/c1-13(2,3)12(17)10(16)7-8-5-4-6-9(14)11(8)15/h4-6,12,17H,7H2,1-3H3
InChIKeySHRXKRSDMWGIEE-UHFFFAOYSA-N
MW258.72 g/mol
LogP3.00
Rot. Bonds3

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

1-(3-chloro-2-fluorophenyl)-3-hydroxy-4,4-dimethylpentan-2-one (PubChem CID 103456371) has the molecular formula C13H16ClFO2 and a molecular weight of 258.72 g/mol. Its IUPAC name is 1-(3-chloro-2-fluorophenyl)-3-hydroxy-4,4-dimethylpentan-2-one.

Molecular Properties

Compound Name1-(3-chloro-2-fluorophenyl)-3-hydroxy-4,4-dimethylpentan-2-one
PubChem CID103456371
Molecular FormulaC13H16ClFO2
Molecular Weight258.72 g/mol
Exact Mass258.08
IUPAC Name1-(3-chloro-2-fluorophenyl)-3-hydroxy-4,4-dimethylpentan-2-one
SMILESCC(C)(C)C(O)C(=O)Cc1cccc(Cl)c1F
InChIInChI=1S/C13H16ClFO2/c1-13(2,3)12(17)10(16)7-8-5-4-6-9(14)11(8)15/h4-6,12,17H,7H2,1-3H3
InChIKeySHRXKRSDMWGIEE-UHFFFAOYSA-N
XLogP3.00
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.72
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-(3-chloro-2-fluorophenyl)-3-hydroxy-4,4-dimethylpentan-2-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-(3-Chlorophenyl)-1-hydroxypropan-2-one
CID 10012623
1-(3-Chlorophenyl)-2-hydroxypropan-1-one
CID 18323632
1-(4-Chlorophenyl)-5-hydroxyoctan-3-one
CID 156014244
1-(3-Chlorophenyl)-1-hydroxyundecan-2-one
CID 57390851
1-(4-Chlorophenyl)-3-hydroxyacetone
CID 12071752
(1R)-1-(3-chlorophenyl)-1-hydroxypropan-2-one
CID 21626148
(3R,4S)-4-(3-chloro-4-fluorophenyl)-3,4-dihydroxybutan-2-one
CID 101434989
(4R)-4-(3-chloro-4-fluorophenyl)-4-hydroxybutan-2-one
CID 130684480
1-[4-(4-Chlorophenyl)cyclohexyl]-3,3,3-trifluoro-2-hydroxypropan-1-one
CID 177698904
5-Fluoro-3-hydroxy-5-methyl-1-phenylhexan-2-one
CID 177851560
(2R)-1-(3-Chlorophenyl)-2-hydroxypropan-1-one
CID 10219717
(S)-1-(3-Chlorophenyl)-2-hydroxy-1-propanone
CID 10313420

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-fluorophenyl)-3-hydroxy-4,4-dimethylpentan-2-one?
The IUPAC name of 1-(3-chloro-2-fluorophenyl)-3-hydroxy-4,4-dimethylpentan-2-one (CID 103456371) is 1-(3-chloro-2-fluorophenyl)-3-hydroxy-4,4-dimethylpentan-2-one.
What is the SMILES notation for 1-(3-chloro-2-fluorophenyl)-3-hydroxy-4,4-dimethylpentan-2-one?
The canonical SMILES for 1-(3-chloro-2-fluorophenyl)-3-hydroxy-4,4-dimethylpentan-2-one is CC(C)(C)C(O)C(=O)Cc1cccc(Cl)c1F.
What is the InChIKey of 1-(3-chloro-2-fluorophenyl)-3-hydroxy-4,4-dimethylpentan-2-one?
The InChIKey is SHRXKRSDMWGIEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClFO2/c1-13(2,3)12(17)10(16)7-8-5-4-6-9(14)11(8)15/h4-6,12,17H,7H2,1-3H3.
What are the key properties of 1-(3-chloro-2-fluorophenyl)-3-hydroxy-4,4-dimethylpentan-2-one?
1-(3-chloro-2-fluorophenyl)-3-hydroxy-4,4-dimethylpentan-2-one has a molecular weight of 258.72 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-fluorophenyl)-3-hydroxy-4,4-dimethylpentan-2-one is sourced from PubChem (CID 103456371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).