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

C12H14ClFO2 — CID 103344056

IUPAC3-[(5-chloro-2-fluorophenyl)methyl]-5-hydroxypentan-2-one
SMILESCC(=O)C(CCO)Cc1cc(Cl)ccc1F
InChIInChI=1S/C12H14ClFO2/c1-8(16)9(4-5-15)6-10-7-11(13)2-3-12(10)14/h2-3,7,9,15H,4-6H2,1H3
InChIKeyABFFFRWQAAXOMP-UHFFFAOYSA-N
MW244.69 g/mol
LogP2.61
Rot. Bonds5

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

3-[(5-chloro-2-fluorophenyl)methyl]-5-hydroxypentan-2-one (PubChem CID 103344056) has the molecular formula C12H14ClFO2 and a molecular weight of 244.69 g/mol. Its IUPAC name is 3-[(5-chloro-2-fluorophenyl)methyl]-5-hydroxypentan-2-one.

Molecular Properties

Compound Name3-[(5-chloro-2-fluorophenyl)methyl]-5-hydroxypentan-2-one
PubChem CID103344056
Molecular FormulaC12H14ClFO2
Molecular Weight244.69 g/mol
Exact Mass244.07
IUPAC Name3-[(5-chloro-2-fluorophenyl)methyl]-5-hydroxypentan-2-one
SMILESCC(=O)C(CCO)Cc1cc(Cl)ccc1F
InChIInChI=1S/C12H14ClFO2/c1-8(16)9(4-5-15)6-10-7-11(13)2-3-12(10)14/h2-3,7,9,15H,4-6H2,1H3
InChIKeyABFFFRWQAAXOMP-UHFFFAOYSA-N
XLogP2.61
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
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

1-(4-Chlorophenyl)-5-hydroxyoctan-3-one
CID 156014244
3-(3-Chloro-4-fluorophenyl)propanoic acid
CID 3503171
3-(3-Chlorophenyl)-2-methylpropanoic acid
CID 20110063
2-(3-Chloro-4-fluorophenyl)propanoic acid
CID 79803120
1-(4-Chlorophenyl)-3-hydroxyacetone
CID 12071752
2-[(3-Chlorophenyl)methyl]-7-hydroxyheptanoicacid
CID 79418565
(4R)-4-(3-chloro-4-fluorophenyl)-4-hydroxybutan-2-one
CID 130684480
methyl (3R)-3-(3-chlorophenyl)-4-fluorobutanoate
CID 162412701
ethyl (S)-4-(3-chloro-4-fluorophenyl)pentanoate
CID 172418813
3-(3-Chloro-5-fluorophenyl)propanoic acid
CID 3782185
3-(3-Chloro-2-fluorophenyl)propanoic acid
CID 5001242
3-(5-Chloro-2-fluorophenyl)propanoic acid
CID 15707364

Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-2-fluorophenyl)methyl]-5-hydroxypentan-2-one?
The IUPAC name of 3-[(5-chloro-2-fluorophenyl)methyl]-5-hydroxypentan-2-one (CID 103344056) is 3-[(5-chloro-2-fluorophenyl)methyl]-5-hydroxypentan-2-one.
What is the SMILES notation for 3-[(5-chloro-2-fluorophenyl)methyl]-5-hydroxypentan-2-one?
The canonical SMILES for 3-[(5-chloro-2-fluorophenyl)methyl]-5-hydroxypentan-2-one is CC(=O)C(CCO)Cc1cc(Cl)ccc1F.
What is the InChIKey of 3-[(5-chloro-2-fluorophenyl)methyl]-5-hydroxypentan-2-one?
The InChIKey is ABFFFRWQAAXOMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClFO2/c1-8(16)9(4-5-15)6-10-7-11(13)2-3-12(10)14/h2-3,7,9,15H,4-6H2,1H3.
What are the key properties of 3-[(5-chloro-2-fluorophenyl)methyl]-5-hydroxypentan-2-one?
3-[(5-chloro-2-fluorophenyl)methyl]-5-hydroxypentan-2-one has a molecular weight of 244.69 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloro-2-fluorophenyl)methyl]-5-hydroxypentan-2-one is sourced from PubChem (CID 103344056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).