1-[3-(1,1-difluoroethyl)phenyl]propan-1-one

C11H12F2O — CID 162577233

IUPAC1-[3-(1,1-difluoroethyl)phenyl]propan-1-one
SMILESCCC(=O)c1cccc(C(C)(F)F)c1
InChIInChI=1S/C11H12F2O/c1-3-10(14)8-5-4-6-9(7-8)11(2,12)13/h4-7H,3H2,1-2H3
InChIKeyGGQYPODXOJLELY-UHFFFAOYSA-N
MW198.21 g/mol
LogP3.39
Rot. Bonds3

About 1-[3-(1,1-difluoroethyl)phenyl]propan-1-one

1-[3-(1,1-difluoroethyl)phenyl]propan-1-one (PubChem CID 162577233) has the molecular formula C11H12F2O and a molecular weight of 198.21 g/mol. Its IUPAC name is 1-[3-(1,1-difluoroethyl)phenyl]propan-1-one.

Molecular Properties

Compound Name1-[3-(1,1-difluoroethyl)phenyl]propan-1-one
PubChem CID162577233
Molecular FormulaC11H12F2O
Molecular Weight198.21 g/mol
Exact Mass198.09
IUPAC Name1-[3-(1,1-difluoroethyl)phenyl]propan-1-one
SMILESCCC(=O)c1cccc(C(C)(F)F)c1
InChIInChI=1S/C11H12F2O/c1-3-10(14)8-5-4-6-9(7-8)11(2,12)13/h4-7H,3H2,1-2H3
InChIKeyGGQYPODXOJLELY-UHFFFAOYSA-N
XLogP3.39
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 ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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CID 148597255
1-[3-(trifluoromethylsulfanyl)phenyl]propan-1-one
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CID 134569595
1-(3-bromophenyl)propan-1-one;ethane
CID 145351715
1-[3-(difluoromethyl)phenyl]propan-1-one
CID 118813274
2-iodo-1-[3-(trifluoromethyl)phenyl]ethanone
CID 22137990
2,2-dimethyl-1-[3-(trifluoromethyl)phenyl]butan-1-one
CID 24724049
3-propanoyl-N-[4-(trifluoromethyl)phenyl]benzenesulfonamide
CID 112838614
3-propanoyl-N-(3,3,3-trifluoro-2-hydroxypropyl)benzenesulfonamide
CID 103833970
1-(3-aminophenyl)propan-1-one;propane
CID 145257024
ethane;1-(3-ethylphenyl)propan-1-one
CID 142830478
1-(4-ethylphenyl)-3-[3-(trifluoromethyl)phenyl]propane-1,3-dione
CID 22947144

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1,1-difluoroethyl)phenyl]propan-1-one?
The IUPAC name of 1-[3-(1,1-difluoroethyl)phenyl]propan-1-one (CID 162577233) is 1-[3-(1,1-difluoroethyl)phenyl]propan-1-one.
What is the SMILES notation for 1-[3-(1,1-difluoroethyl)phenyl]propan-1-one?
The canonical SMILES for 1-[3-(1,1-difluoroethyl)phenyl]propan-1-one is CCC(=O)c1cccc(C(C)(F)F)c1.
What is the InChIKey of 1-[3-(1,1-difluoroethyl)phenyl]propan-1-one?
The InChIKey is GGQYPODXOJLELY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2O/c1-3-10(14)8-5-4-6-9(7-8)11(2,12)13/h4-7H,3H2,1-2H3.
What are the key properties of 1-[3-(1,1-difluoroethyl)phenyl]propan-1-one?
1-[3-(1,1-difluoroethyl)phenyl]propan-1-one has a molecular weight of 198.21 g/mol, XLogP of 3.39, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1,1-difluoroethyl)phenyl]propan-1-one is sourced from PubChem (CID 162577233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).