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

C13H16F2O2 — CID 130457174

IUPAC2,2-difluoro-1-hydroxy-4-methyl-1-phenylhexan-3-one
SMILESCCC(C)C(=O)C(F)(F)C(O)c1ccccc1
InChIInChI=1S/C13H16F2O2/c1-3-9(2)11(16)13(14,15)12(17)10-7-5-4-6-8-10/h4-9,12,17H,3H2,1-2H3
InChIKeyGMTXALXBSSZCFY-UHFFFAOYSA-N
MW242.26 g/mol
LogP2.97
Rot. Bonds5

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

2,2-difluoro-1-hydroxy-4-methyl-1-phenylhexan-3-one (PubChem CID 130457174) has the molecular formula C13H16F2O2 and a molecular weight of 242.26 g/mol. Its IUPAC name is 2,2-difluoro-1-hydroxy-4-methyl-1-phenylhexan-3-one.

Molecular Properties

Compound Name2,2-difluoro-1-hydroxy-4-methyl-1-phenylhexan-3-one
PubChem CID130457174
Molecular FormulaC13H16F2O2
Molecular Weight242.26 g/mol
Exact Mass242.11
IUPAC Name2,2-difluoro-1-hydroxy-4-methyl-1-phenylhexan-3-one
SMILESCCC(C)C(=O)C(F)(F)C(O)c1ccccc1
InChIInChI=1S/C13H16F2O2/c1-3-9(2)11(16)13(14,15)12(17)10-7-5-4-6-8-10/h4-9,12,17H,3H2,1-2H3
InChIKeyGMTXALXBSSZCFY-UHFFFAOYSA-N
XLogP2.97
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.26
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2,2-difluoro-1-phenylbutan-1-ol
CID 15783630
(1R,4R)-1-hydroxy-4-methyl-1-phenylhexan-3-one
CID 131864107
ethyl (2S,3S)-2-bromo-2-fluoro-3-hydroxy-3-phenylpropanoate
CID 101158378
3-[4-(2-carboxy-2,2-difluoro-1-hydroxyethyl)phenyl]-2,2-difluoro-3-hydroxypropanoic acid
CID 11709619
(1S)-2,2,2-trifluoro-1-phenylethanol
CID 1472401
(2S)-2-methyl-N-[(1S)-1-phenylethyl]butanamide
CID 16753350
(3R)-2,2-difluoro-3-hydroxy-N-methyl-N-phenoxy-3-phenylpropanamide
CID 11771216
(3R)-2,2-difluoro-1-(furan-2-yl)-3-hydroxy-3-phenylpropan-1-one
CID 134965729
1-amino-5-methyl-1-phenylheptan-4-one
CID 116570769
2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]butanoic acid
CID 122592350
6,6-diphenylhexan-3-ol
CID 57258566
2,2,3,3-tetrafluoro-N-(1-phenylpropyl)propanamide
CID 113250858

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-1-hydroxy-4-methyl-1-phenylhexan-3-one?
The IUPAC name of 2,2-difluoro-1-hydroxy-4-methyl-1-phenylhexan-3-one (CID 130457174) is 2,2-difluoro-1-hydroxy-4-methyl-1-phenylhexan-3-one.
What is the SMILES notation for 2,2-difluoro-1-hydroxy-4-methyl-1-phenylhexan-3-one?
The canonical SMILES for 2,2-difluoro-1-hydroxy-4-methyl-1-phenylhexan-3-one is CCC(C)C(=O)C(F)(F)C(O)c1ccccc1.
What is the InChIKey of 2,2-difluoro-1-hydroxy-4-methyl-1-phenylhexan-3-one?
The InChIKey is GMTXALXBSSZCFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2O2/c1-3-9(2)11(16)13(14,15)12(17)10-7-5-4-6-8-10/h4-9,12,17H,3H2,1-2H3.
What are the key properties of 2,2-difluoro-1-hydroxy-4-methyl-1-phenylhexan-3-one?
2,2-difluoro-1-hydroxy-4-methyl-1-phenylhexan-3-one has a molecular weight of 242.26 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-1-hydroxy-4-methyl-1-phenylhexan-3-one is sourced from PubChem (CID 130457174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).