4,4-difluoro-4-(3-methylphenyl)butan-2-one

C11H12F2O — CID 105451355

IUPAC4,4-difluoro-4-(3-methylphenyl)butan-2-one
SMILESCC(=O)CC(F)(F)c1cccc(C)c1
InChIInChI=1S/C11H12F2O/c1-8-4-3-5-10(6-8)11(12,13)7-9(2)14/h3-6H,7H2,1-2H3
InChIKeyWMYHVWLKQKHMIH-UHFFFAOYSA-N
MW198.21 g/mol
LogP3.07
Rot. Bonds3

About 4,4-difluoro-4-(3-methylphenyl)butan-2-one

4,4-difluoro-4-(3-methylphenyl)butan-2-one (PubChem CID 105451355) has the molecular formula C11H12F2O and a molecular weight of 198.21 g/mol. Its IUPAC name is 4,4-difluoro-4-(3-methylphenyl)butan-2-one.

Molecular Properties

Compound Name4,4-difluoro-4-(3-methylphenyl)butan-2-one
PubChem CID105451355
Molecular FormulaC11H12F2O
Molecular Weight198.21 g/mol
Exact Mass198.09
IUPAC Name4,4-difluoro-4-(3-methylphenyl)butan-2-one
SMILESCC(=O)CC(F)(F)c1cccc(C)c1
InChIInChI=1S/C11H12F2O/c1-8-4-3-5-10(6-8)11(12,13)7-9(2)14/h3-6H,7H2,1-2H3
InChIKeyWMYHVWLKQKHMIH-UHFFFAOYSA-N
XLogP3.07
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.21
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3,3-difluoro-3-(3-methylphenyl)propanoic acid;ethane
CID 170751473
4,4-difluoro-4-(3-fluorophenyl)butan-2-one
CID 105454124
methyl (2R)-2-hydroxy-2-(3-methylphenyl)-4-oxopentanoate
CID 102590001
3,3-difluoro-3-(3-methylphenyl)propanal
CID 105440977
ethyl 2,2-difluoro-3-hydroxy-3-(3-methylphenyl)butanoate
CID 55071366
1-[3-(1,1,2-trifluoroethyl)phenyl]ethanone
CID 70664342
(3-methylphenyl)-[3-(trifluoromethyl)phenyl]methanone
CID 55026756
1-[1,1,2,2,3,3-hexafluoro-3-(3-methylphenyl)propyl]-3-methylbenzene
CID 163492269
3,3-difluoro-3-(3-fluorophenyl)propanoic acid
CID 84672023
[3-acetyloxy-2,3-bis(3-methylphenyl)butan-2-yl] acetate
CID 139891616
2-(3-methylphenyl)-1-[3-(trifluoromethyl)phenyl]ethanone
CID 60798946
1-[3,5-diethyl-4,4-difluoro-5-(3-methylphenyl)heptan-3-yl]-3-methylbenzene
CID 137435813

Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-4-(3-methylphenyl)butan-2-one?
The IUPAC name of 4,4-difluoro-4-(3-methylphenyl)butan-2-one (CID 105451355) is 4,4-difluoro-4-(3-methylphenyl)butan-2-one.
What is the SMILES notation for 4,4-difluoro-4-(3-methylphenyl)butan-2-one?
The canonical SMILES for 4,4-difluoro-4-(3-methylphenyl)butan-2-one is CC(=O)CC(F)(F)c1cccc(C)c1.
What is the InChIKey of 4,4-difluoro-4-(3-methylphenyl)butan-2-one?
The InChIKey is WMYHVWLKQKHMIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2O/c1-8-4-3-5-10(6-8)11(12,13)7-9(2)14/h3-6H,7H2,1-2H3.
What are the key properties of 4,4-difluoro-4-(3-methylphenyl)butan-2-one?
4,4-difluoro-4-(3-methylphenyl)butan-2-one has a molecular weight of 198.21 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-4-(3-methylphenyl)butan-2-one is sourced from PubChem (CID 105451355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).