2,2-difluoro-3-hydroxy-4-methyl-1-phenylpentan-1-one

C12H14F2O2 — CID 10513528

IUPAC2,2-difluoro-3-hydroxy-4-methyl-1-phenylpentan-1-one
SMILESCC(C)C(O)C(F)(F)C(=O)c1ccccc1
InChIInChI=1S/C12H14F2O2/c1-8(2)10(15)12(13,14)11(16)9-6-4-3-5-7-9/h3-8,10,15H,1-2H3
InChIKeyUMZKPLWVPIYGNN-UHFFFAOYSA-N
MW228.24 g/mol
LogP2.52
Rot. Bonds4

About 2,2-difluoro-3-hydroxy-4-methyl-1-phenylpentan-1-one

2,2-difluoro-3-hydroxy-4-methyl-1-phenylpentan-1-one (PubChem CID 10513528) has the molecular formula C12H14F2O2 and a molecular weight of 228.24 g/mol. Its IUPAC name is 2,2-difluoro-3-hydroxy-4-methyl-1-phenylpentan-1-one.

Molecular Properties

Compound Name2,2-difluoro-3-hydroxy-4-methyl-1-phenylpentan-1-one
PubChem CID10513528
Molecular FormulaC12H14F2O2
Molecular Weight228.24 g/mol
Exact Mass228.10
IUPAC Name2,2-difluoro-3-hydroxy-4-methyl-1-phenylpentan-1-one
SMILESCC(C)C(O)C(F)(F)C(=O)c1ccccc1
InChIInChI=1S/C12H14F2O2/c1-8(2)10(15)12(13,14)11(16)9-6-4-3-5-7-9/h3-8,10,15H,1-2H3
InChIKeyUMZKPLWVPIYGNN-UHFFFAOYSA-N
XLogP2.52
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.24
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2,3-dihydroxy-4-methyl-1,2-diphenylpentan-1-one
CID 14433421
(2S,3R)-4,4,4-trifluoro-3-hydroxy-2-methyl-1-phenylbutan-1-one
CID 101153138
3-hydroxy-2,4,4-trimethyl-1-phenylpentan-1-one
CID 13023589
(3S)-2,2-difluoro-3-(4-fluorophenyl)-3-hydroxy-1-phenylpropan-1-one
CID 134967315
2,2-difluoro-1,3-diphenylpropane-1,3-dione
CID 3317886
2,2-difluoro-3-hydroxy-4-methylpentanoic acid
CID 62398254
2,2-difluoro-3-hydroxy-1-phenyloctan-1-one
CID 86073360
4,4,4-trifluoro-2,3-dihydroxy-1-phenylbutan-1-one
CID 20709916
2,2-difluoro-1-phenylbutane-1,3-dione
CID 14793037
2,2-difluoro-3-hydroxy-1-phenyl-3-pyridin-2-ylpropan-1-one
CID 164672038
(3R)-3-anthracen-9-yl-2,2-difluoro-3-hydroxy-1-phenylpropan-1-one
CID 139124035
(3R)-2,2-difluoro-3-hydroxy-3-naphthalen-2-yl-1-phenylpropan-1-one
CID 134948100

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-3-hydroxy-4-methyl-1-phenylpentan-1-one?
The IUPAC name of 2,2-difluoro-3-hydroxy-4-methyl-1-phenylpentan-1-one (CID 10513528) is 2,2-difluoro-3-hydroxy-4-methyl-1-phenylpentan-1-one.
What is the SMILES notation for 2,2-difluoro-3-hydroxy-4-methyl-1-phenylpentan-1-one?
The canonical SMILES for 2,2-difluoro-3-hydroxy-4-methyl-1-phenylpentan-1-one is CC(C)C(O)C(F)(F)C(=O)c1ccccc1.
What is the InChIKey of 2,2-difluoro-3-hydroxy-4-methyl-1-phenylpentan-1-one?
The InChIKey is UMZKPLWVPIYGNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2O2/c1-8(2)10(15)12(13,14)11(16)9-6-4-3-5-7-9/h3-8,10,15H,1-2H3.
What are the key properties of 2,2-difluoro-3-hydroxy-4-methyl-1-phenylpentan-1-one?
2,2-difluoro-3-hydroxy-4-methyl-1-phenylpentan-1-one has a molecular weight of 228.24 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-3-hydroxy-4-methyl-1-phenylpentan-1-one is sourced from PubChem (CID 10513528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).