1-[2-(1,1-difluoroethyl)-5-methylphenyl]propan-2-one

C12H14F2O — CID 84679044

IUPAC1-[2-(1,1-difluoroethyl)-5-methylphenyl]propan-2-one
SMILESCC(=O)Cc1cc(C)ccc1C(C)(F)F
InChIInChI=1S/C12H14F2O/c1-8-4-5-11(12(3,13)14)10(6-8)7-9(2)15/h4-6H,7H2,1-3H3
InChIKeyBLYNTXGGHWMPKA-UHFFFAOYSA-N
MW212.24 g/mol
LogP3.24
Rot. Bonds3

About 1-[2-(1,1-difluoroethyl)-5-methylphenyl]propan-2-one

1-[2-(1,1-difluoroethyl)-5-methylphenyl]propan-2-one (PubChem CID 84679044) has the molecular formula C12H14F2O and a molecular weight of 212.24 g/mol. Its IUPAC name is 1-[2-(1,1-difluoroethyl)-5-methylphenyl]propan-2-one.

Molecular Properties

Compound Name1-[2-(1,1-difluoroethyl)-5-methylphenyl]propan-2-one
PubChem CID84679044
Molecular FormulaC12H14F2O
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Name1-[2-(1,1-difluoroethyl)-5-methylphenyl]propan-2-one
SMILESCC(=O)Cc1cc(C)ccc1C(C)(F)F
InChIInChI=1S/C12H14F2O/c1-8-4-5-11(12(3,13)14)10(6-8)7-9(2)15/h4-6H,7H2,1-3H3
InChIKeyBLYNTXGGHWMPKA-UHFFFAOYSA-N
XLogP3.24
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

N-[[2-(1,1-difluoroethyl)-5-methylphenyl]methyl]hydroxylamine
CID 117289946
3-[2-(1,1-difluoroethyl)-5-methylphenyl]propan-1-amine
CID 117304320
1-(2-chloro-5-methylphenyl)propan-2-one
CID 58483794
4-methyl-2-(2-oxopropyl)benzenesulfonic acid
CID 19030411
2-ethyl-4-methyl-1-(trifluoromethyl)benzene
CID 89088576
2-amino-2-[2-(1,1-difluoroethyl)-5-methylphenyl]acetic acid
CID 84692564
2-ethyl-2-(2-ethyl-4-methylphenyl)propanediamide
CID 175198637
1-[2-(1,1-difluoroethyl)-5-methylphenyl]ethanol
CID 84669441
(2S)-2-amino-3-[5-methyl-2-(trifluoromethyl)phenyl]propanoic acid
CID 93478155
1-(5-methyl-2-pyrrolidin-1-ylphenyl)propan-2-one
CID 117309875
3-(2,4-dimethylphenyl)-3-methylbutan-2-one;ethane;propan-1-ol
CID 143994165
1-[4-fluoro-2-(trifluoromethyl)phenyl]propan-2-one
CID 117115013

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,1-difluoroethyl)-5-methylphenyl]propan-2-one?
The IUPAC name of 1-[2-(1,1-difluoroethyl)-5-methylphenyl]propan-2-one (CID 84679044) is 1-[2-(1,1-difluoroethyl)-5-methylphenyl]propan-2-one.
What is the SMILES notation for 1-[2-(1,1-difluoroethyl)-5-methylphenyl]propan-2-one?
The canonical SMILES for 1-[2-(1,1-difluoroethyl)-5-methylphenyl]propan-2-one is CC(=O)Cc1cc(C)ccc1C(C)(F)F.
What is the InChIKey of 1-[2-(1,1-difluoroethyl)-5-methylphenyl]propan-2-one?
The InChIKey is BLYNTXGGHWMPKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2O/c1-8-4-5-11(12(3,13)14)10(6-8)7-9(2)15/h4-6H,7H2,1-3H3.
What are the key properties of 1-[2-(1,1-difluoroethyl)-5-methylphenyl]propan-2-one?
1-[2-(1,1-difluoroethyl)-5-methylphenyl]propan-2-one has a molecular weight of 212.24 g/mol, XLogP of 3.24, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,1-difluoroethyl)-5-methylphenyl]propan-2-one is sourced from PubChem (CID 84679044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).