1-(5-chloro-2-fluorophenyl)-3-hydroxy-4-methylpentan-2-one

C12H14ClFO2 — CID 103455407

IUPAC1-(5-chloro-2-fluorophenyl)-3-hydroxy-4-methylpentan-2-one
SMILESCC(C)C(O)C(=O)Cc1cc(Cl)ccc1F
InChIInChI=1S/C12H14ClFO2/c1-7(2)12(16)11(15)6-8-5-9(13)3-4-10(8)14/h3-5,7,12,16H,6H2,1-2H3
InChIKeyOUVBVWWYDYANPW-UHFFFAOYSA-N
MW244.69 g/mol
LogP2.61
Rot. Bonds4

About 1-(5-chloro-2-fluorophenyl)-3-hydroxy-4-methylpentan-2-one

1-(5-chloro-2-fluorophenyl)-3-hydroxy-4-methylpentan-2-one (PubChem CID 103455407) has the molecular formula C12H14ClFO2 and a molecular weight of 244.69 g/mol. Its IUPAC name is 1-(5-chloro-2-fluorophenyl)-3-hydroxy-4-methylpentan-2-one.

Molecular Properties

Compound Name1-(5-chloro-2-fluorophenyl)-3-hydroxy-4-methylpentan-2-one
PubChem CID103455407
Molecular FormulaC12H14ClFO2
Molecular Weight244.69 g/mol
Exact Mass244.07
IUPAC Name1-(5-chloro-2-fluorophenyl)-3-hydroxy-4-methylpentan-2-one
SMILESCC(C)C(O)C(=O)Cc1cc(Cl)ccc1F
InChIInChI=1S/C12H14ClFO2/c1-7(2)12(16)11(15)6-8-5-9(13)3-4-10(8)14/h3-5,7,12,16H,6H2,1-2H3
InChIKeyOUVBVWWYDYANPW-UHFFFAOYSA-N
XLogP2.61
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 ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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1-(4-Chlorophenyl)-5-hydroxyoctan-3-one
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3-(3-Chloro-4-fluorophenyl)propanoic acid
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3-(3-Chlorophenyl)-2-methylpropanoic acid
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3-(3-Chlorophenyl)-2-hydroxypropanoic acid
CID 65809712
2-(3-Chloro-4-fluorophenyl)propanoic acid
CID 79803120
1-(3-Chlorophenyl)-1-hydroxyundecan-2-one
CID 57390851
1-(4-Chlorophenyl)-3-hydroxyacetone
CID 12071752
(1R)-1-(3-chlorophenyl)-1-hydroxypropan-2-one
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CID 79418565

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-fluorophenyl)-3-hydroxy-4-methylpentan-2-one?
The IUPAC name of 1-(5-chloro-2-fluorophenyl)-3-hydroxy-4-methylpentan-2-one (CID 103455407) is 1-(5-chloro-2-fluorophenyl)-3-hydroxy-4-methylpentan-2-one.
What is the SMILES notation for 1-(5-chloro-2-fluorophenyl)-3-hydroxy-4-methylpentan-2-one?
The canonical SMILES for 1-(5-chloro-2-fluorophenyl)-3-hydroxy-4-methylpentan-2-one is CC(C)C(O)C(=O)Cc1cc(Cl)ccc1F.
What is the InChIKey of 1-(5-chloro-2-fluorophenyl)-3-hydroxy-4-methylpentan-2-one?
The InChIKey is OUVBVWWYDYANPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClFO2/c1-7(2)12(16)11(15)6-8-5-9(13)3-4-10(8)14/h3-5,7,12,16H,6H2,1-2H3.
What are the key properties of 1-(5-chloro-2-fluorophenyl)-3-hydroxy-4-methylpentan-2-one?
1-(5-chloro-2-fluorophenyl)-3-hydroxy-4-methylpentan-2-one has a molecular weight of 244.69 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-fluorophenyl)-3-hydroxy-4-methylpentan-2-one is sourced from PubChem (CID 103455407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).