1-(2-chloro-3-fluorophenyl)-3-hydroxy-3-methylbutan-2-one

C11H12ClFO2 — CID 103446016

IUPAC1-(2-chloro-3-fluorophenyl)-3-hydroxy-3-methylbutan-2-one
SMILESCC(C)(O)C(=O)Cc1cccc(F)c1Cl
InChIInChI=1S/C11H12ClFO2/c1-11(2,15)9(14)6-7-4-3-5-8(13)10(7)12/h3-5,15H,6H2,1-2H3
InChIKeyQTXYRGIREXVQFK-UHFFFAOYSA-N
MW230.67 g/mol
LogP2.36
Rot. Bonds3

About 1-(2-chloro-3-fluorophenyl)-3-hydroxy-3-methylbutan-2-one

1-(2-chloro-3-fluorophenyl)-3-hydroxy-3-methylbutan-2-one (PubChem CID 103446016) has the molecular formula C11H12ClFO2 and a molecular weight of 230.67 g/mol. Its IUPAC name is 1-(2-chloro-3-fluorophenyl)-3-hydroxy-3-methylbutan-2-one.

Molecular Properties

Compound Name1-(2-chloro-3-fluorophenyl)-3-hydroxy-3-methylbutan-2-one
PubChem CID103446016
Molecular FormulaC11H12ClFO2
Molecular Weight230.67 g/mol
Exact Mass230.05
IUPAC Name1-(2-chloro-3-fluorophenyl)-3-hydroxy-3-methylbutan-2-one
SMILESCC(C)(O)C(=O)Cc1cccc(F)c1Cl
InChIInChI=1S/C11H12ClFO2/c1-11(2,15)9(14)6-7-4-3-5-8(13)10(7)12/h3-5,15H,6H2,1-2H3
InChIKeyQTXYRGIREXVQFK-UHFFFAOYSA-N
XLogP2.36
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.67
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-amino-1-(2-chloro-3-fluorophenyl)-3-methylpentan-2-one
CID 116590457
1-(2-chloro-3-fluorophenyl)-3-(ethylamino)-3-methylbutan-2-one
CID 116566201
1-(2-chloro-3-fluorophenyl)-4,4-dimethylpentan-2-one
CID 112653318
1-(2-chloro-3-fluorophenyl)-2-phenylpropan-2-ol
CID 112652939
1-(2-chloro-3-fluorophenyl)-2-(4-chlorophenyl)propan-2-ol
CID 112652946
1-(4-chloro-2-fluorophenyl)-3-hydroxy-3-methylbutan-2-one
CID 103446096
2-(2-chloro-3-fluorophenyl)-1-(2,6-difluorophenyl)ethanone
CID 112653372
1-(2-chloro-3-fluorophenyl)-3-(dimethylamino)propan-2-one
CID 112653367
1-(2,3-dichlorophenyl)-3,3-difluorobutan-2-one
CID 130757125
1-(2-chloro-3-fluorophenyl)-3,4-dimethylpentan-2-one
CID 115797412
4-(2-chloro-3-fluorophenyl)-3-hydroxy-3-methylbutanal
CID 112653106
2-(4-bromophenyl)-1-(2-chloro-3-fluorophenyl)propan-2-ol
CID 112652949

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-3-fluorophenyl)-3-hydroxy-3-methylbutan-2-one?
The IUPAC name of 1-(2-chloro-3-fluorophenyl)-3-hydroxy-3-methylbutan-2-one (CID 103446016) is 1-(2-chloro-3-fluorophenyl)-3-hydroxy-3-methylbutan-2-one.
What is the SMILES notation for 1-(2-chloro-3-fluorophenyl)-3-hydroxy-3-methylbutan-2-one?
The canonical SMILES for 1-(2-chloro-3-fluorophenyl)-3-hydroxy-3-methylbutan-2-one is CC(C)(O)C(=O)Cc1cccc(F)c1Cl.
What is the InChIKey of 1-(2-chloro-3-fluorophenyl)-3-hydroxy-3-methylbutan-2-one?
The InChIKey is QTXYRGIREXVQFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClFO2/c1-11(2,15)9(14)6-7-4-3-5-8(13)10(7)12/h3-5,15H,6H2,1-2H3.
What are the key properties of 1-(2-chloro-3-fluorophenyl)-3-hydroxy-3-methylbutan-2-one?
1-(2-chloro-3-fluorophenyl)-3-hydroxy-3-methylbutan-2-one has a molecular weight of 230.67 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-3-fluorophenyl)-3-hydroxy-3-methylbutan-2-one is sourced from PubChem (CID 103446016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).