3-[(3,4-difluorophenyl)methyl]-5-hydroxypentan-2-one

C12H14F2O2 — CID 103343871

IUPAC3-[(3,4-difluorophenyl)methyl]-5-hydroxypentan-2-one
SMILESCC(=O)C(CCO)Cc1ccc(F)c(F)c1
InChIInChI=1S/C12H14F2O2/c1-8(16)10(4-5-15)6-9-2-3-11(13)12(14)7-9/h2-3,7,10,15H,4-6H2,1H3
InChIKeyPFXKFQILSSIBOY-UHFFFAOYSA-N
MW228.24 g/mol
LogP2.09
Rot. Bonds5

About 3-[(3,4-difluorophenyl)methyl]-5-hydroxypentan-2-one

3-[(3,4-difluorophenyl)methyl]-5-hydroxypentan-2-one (PubChem CID 103343871) has the molecular formula C12H14F2O2 and a molecular weight of 228.24 g/mol. Its IUPAC name is 3-[(3,4-difluorophenyl)methyl]-5-hydroxypentan-2-one.

Molecular Properties

Compound Name3-[(3,4-difluorophenyl)methyl]-5-hydroxypentan-2-one
PubChem CID103343871
Molecular FormulaC12H14F2O2
Molecular Weight228.24 g/mol
Exact Mass228.10
IUPAC Name3-[(3,4-difluorophenyl)methyl]-5-hydroxypentan-2-one
SMILESCC(=O)C(CCO)Cc1ccc(F)c(F)c1
InChIInChI=1S/C12H14F2O2/c1-8(16)10(4-5-15)6-9-2-3-11(13)12(14)7-9/h2-3,7,10,15H,4-6H2,1H3
InChIKeyPFXKFQILSSIBOY-UHFFFAOYSA-N
XLogP2.09
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.24
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(3-chloro-4-fluorophenyl)methyl]-5-hydroxypentan-2-one
CID 103344031
3-[(4-chloro-3-fluorophenyl)methyl]pentan-2-one
CID 107882807
3-[(4-fluoro-2-methylphenyl)methyl]-5-hydroxypentan-2-one
CID 103344079
2-(aminomethyl)-3-(3,4-difluorophenyl)-N-propylpropanamide
CID 62081171
(2S)-2-[4-[(2S)-2-ethyl-3-oxobutyl]-2-fluorophenyl]propanoic acid
CID 124510517
2-(aminomethyl)-3-(3,4-difluorophenyl)-N,N-dimethylpropanamide
CID 55034945
(2R)-3-(3,4-difluorophenyl)-N-methyl-2-(methylamino)propanamide
CID 10561294
3-[(2-bromo-4-fluorophenyl)methyl]-5-hydroxypentan-2-one
CID 103343950
2-(3,4-difluorophenyl)-N-(1-hydroxypentan-3-yl)acetamide
CID 109479337
3-(3,4-difluorophenyl)-2-fluoropropanoic acid
CID 81357959
4-(3,4-difluorophenyl)-3-methylbutanoic acid
CID 82935908
2-(3,4-difluorophenyl)-N-(1-hydroxy-4,4-dimethylpentan-3-yl)acetamide
CID 106353084

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-difluorophenyl)methyl]-5-hydroxypentan-2-one?
The IUPAC name of 3-[(3,4-difluorophenyl)methyl]-5-hydroxypentan-2-one (CID 103343871) is 3-[(3,4-difluorophenyl)methyl]-5-hydroxypentan-2-one.
What is the SMILES notation for 3-[(3,4-difluorophenyl)methyl]-5-hydroxypentan-2-one?
The canonical SMILES for 3-[(3,4-difluorophenyl)methyl]-5-hydroxypentan-2-one is CC(=O)C(CCO)Cc1ccc(F)c(F)c1.
What is the InChIKey of 3-[(3,4-difluorophenyl)methyl]-5-hydroxypentan-2-one?
The InChIKey is PFXKFQILSSIBOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2O2/c1-8(16)10(4-5-15)6-9-2-3-11(13)12(14)7-9/h2-3,7,10,15H,4-6H2,1H3.
What are the key properties of 3-[(3,4-difluorophenyl)methyl]-5-hydroxypentan-2-one?
3-[(3,4-difluorophenyl)methyl]-5-hydroxypentan-2-one has a molecular weight of 228.24 g/mol, XLogP of 2.09, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-difluorophenyl)methyl]-5-hydroxypentan-2-one is sourced from PubChem (CID 103343871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).