1-[2-(difluoromethyl)-6-(trifluoromethyl)phenyl]propan-1-one

C11H9F5O — CID 134617274

IUPAC1-[2-(difluoromethyl)-6-(trifluoromethyl)phenyl]propan-1-one
SMILESCCC(=O)c1c(C(F)F)cccc1C(F)(F)F
InChIInChI=1S/C11H9F5O/c1-2-8(17)9-6(10(12)13)4-3-5-7(9)11(14,15)16/h3-5,10H,2H2,1H3
InChIKeyNZIOJVMTZZJOAL-UHFFFAOYSA-N
MW252.18 g/mol
LogP4.24
Rot. Bonds3

About 1-[2-(difluoromethyl)-6-(trifluoromethyl)phenyl]propan-1-one

1-[2-(difluoromethyl)-6-(trifluoromethyl)phenyl]propan-1-one (PubChem CID 134617274) has the molecular formula C11H9F5O and a molecular weight of 252.18 g/mol. Its IUPAC name is 1-[2-(difluoromethyl)-6-(trifluoromethyl)phenyl]propan-1-one.

Molecular Properties

Compound Name1-[2-(difluoromethyl)-6-(trifluoromethyl)phenyl]propan-1-one
PubChem CID134617274
Molecular FormulaC11H9F5O
Molecular Weight252.18 g/mol
Exact Mass252.06
IUPAC Name1-[2-(difluoromethyl)-6-(trifluoromethyl)phenyl]propan-1-one
SMILESCCC(=O)c1c(C(F)F)cccc1C(F)(F)F
InChIInChI=1S/C11H9F5O/c1-2-8(17)9-6(10(12)13)4-3-5-7(9)11(14,15)16/h3-5,10H,2H2,1H3
InChIKeyNZIOJVMTZZJOAL-UHFFFAOYSA-N
XLogP4.24
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.18
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-[3-(difluoromethyl)-2-fluorophenyl]propan-1-one
CID 126971228
2-[2-(difluoromethyl)-6-(trifluoromethyl)phenyl]propanoic acid
CID 175420502
1-(difluoromethyl)-2-fluoro-3-(trifluoromethyl)benzene;hydrofluoride
CID 174776412
1-[2-ethyl-6-(trifluoromethyl)phenyl]ethanone
CID 149400336
(1S,2R)-1-amino-1-[2-fluoro-3-(trifluoromethyl)phenyl]propan-2-ol
CID 118021056
(1R,2S)-1-amino-1-[2-fluoro-3-(trifluoromethyl)phenyl]propan-2-ol
CID 131342420
1-[2,3-bis(trifluoromethyl)phenyl]propan-1-ol
CID 139965745
1-[2-methylsulfanyl-3-(trifluoromethyl)phenyl]propan-1-one
CID 166640850
N-[2-chloro-6-(trifluoromethyl)phenyl]propanamide
CID 64591639
1-[2,6-bis(trifluoromethyl)phenyl]-3-phosphanylpropan-1-one
CID 87923743
2-chloro-N-ethyl-6-(trifluoromethyl)benzamide
CID 123341300
2-[3-(difluoromethyl)-2-fluorophenyl]-2-methylpropanoic acid
CID 165489781

Frequently Asked Questions

What is the IUPAC name of 1-[2-(difluoromethyl)-6-(trifluoromethyl)phenyl]propan-1-one?
The IUPAC name of 1-[2-(difluoromethyl)-6-(trifluoromethyl)phenyl]propan-1-one (CID 134617274) is 1-[2-(difluoromethyl)-6-(trifluoromethyl)phenyl]propan-1-one.
What is the SMILES notation for 1-[2-(difluoromethyl)-6-(trifluoromethyl)phenyl]propan-1-one?
The canonical SMILES for 1-[2-(difluoromethyl)-6-(trifluoromethyl)phenyl]propan-1-one is CCC(=O)c1c(C(F)F)cccc1C(F)(F)F.
What is the InChIKey of 1-[2-(difluoromethyl)-6-(trifluoromethyl)phenyl]propan-1-one?
The InChIKey is NZIOJVMTZZJOAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F5O/c1-2-8(17)9-6(10(12)13)4-3-5-7(9)11(14,15)16/h3-5,10H,2H2,1H3.
What are the key properties of 1-[2-(difluoromethyl)-6-(trifluoromethyl)phenyl]propan-1-one?
1-[2-(difluoromethyl)-6-(trifluoromethyl)phenyl]propan-1-one has a molecular weight of 252.18 g/mol, XLogP of 4.24, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(difluoromethyl)-6-(trifluoromethyl)phenyl]propan-1-one is sourced from PubChem (CID 134617274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).