2,2,2-trifluoro-1-(3-fluoro-4-methylphenyl)ethanone

C9H6F4O — CID 2759044

IUPAC2,2,2-trifluoro-1-(3-fluoro-4-methylphenyl)ethanone
SMILESCc1ccc(C(=O)C(F)(F)F)cc1F
InChIInChI=1S/C9H6F4O/c1-5-2-3-6(4-7(5)10)8(14)9(11,12)13/h2-4H,1H3
InChIKeyGMGYOGJDXAFXGX-UHFFFAOYSA-N
MW206.14 g/mol
LogP2.88
Rot. Bonds1

About 2,2,2-trifluoro-1-(3-fluoro-4-methylphenyl)ethanone

2,2,2-trifluoro-1-(3-fluoro-4-methylphenyl)ethanone (PubChem CID 2759044) has the molecular formula C9H6F4O and a molecular weight of 206.14 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-(3-fluoro-4-methylphenyl)ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-(3-fluoro-4-methylphenyl)ethanone
PubChem CID2759044
Molecular FormulaC9H6F4O
Molecular Weight206.14 g/mol
Exact Mass206.04
IUPAC Name2,2,2-trifluoro-1-(3-fluoro-4-methylphenyl)ethanone
SMILESCc1ccc(C(=O)C(F)(F)F)cc1F
InChIInChI=1S/C9H6F4O/c1-5-2-3-6(4-7(5)10)8(14)9(11,12)13/h2-4H,1H3
InChIKeyGMGYOGJDXAFXGX-UHFFFAOYSA-N
XLogP2.88
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.14
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-ethyl-1-(3-fluoro-4-methylphenyl)-2-hydroxybutan-1-one
CID 107128454
1-[4-(dimethylamino)-3-fluorophenyl]-2,2,2-trifluoroethanone
CID 83388961
3,3,3-trifluoro-1-(3-fluoro-4-methylphenyl)-2-(trifluoromethyl)propan-1-one
CID 107129942
2-(diethylamino)-1-(3-fluoro-4-methylphenyl)-2-methylpropan-1-one
CID 107128345
2-ethoxy-1-(3-fluoro-4-methylphenyl)-2-methylpropan-1-one
CID 107128425
3-fluoro-4-methyl-N-oxobenzamide
CID 126760596
(E)-2,3-bis(3-fluoro-4-methylphenyl)but-2-enediamide
CID 71246699
[2-fluoro-5-(2,2,2-trifluoroacetyl)phenyl]-methyl-oxoazanium
CID 130287941
(3-fluoro-4-methylphenyl)-(2,4,6-trimethylphenyl)methanone
CID 43337574
1-[3-bromo-4-(trideuteriomethyl)phenyl]-2,2,2-trifluoroethanone
CID 138562296
2-ethyl-1-(3-fluoro-4-methylphenyl)-2-pyrrolidin-1-ylbutan-1-one
CID 107128353
1-(3-ethoxy-4-fluorophenyl)-2,2,2-trifluoroethanone
CID 91656438

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-(3-fluoro-4-methylphenyl)ethanone?
The IUPAC name of 2,2,2-trifluoro-1-(3-fluoro-4-methylphenyl)ethanone (CID 2759044) is 2,2,2-trifluoro-1-(3-fluoro-4-methylphenyl)ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-(3-fluoro-4-methylphenyl)ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-(3-fluoro-4-methylphenyl)ethanone is Cc1ccc(C(=O)C(F)(F)F)cc1F.
What is the InChIKey of 2,2,2-trifluoro-1-(3-fluoro-4-methylphenyl)ethanone?
The InChIKey is GMGYOGJDXAFXGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F4O/c1-5-2-3-6(4-7(5)10)8(14)9(11,12)13/h2-4H,1H3.
What are the key properties of 2,2,2-trifluoro-1-(3-fluoro-4-methylphenyl)ethanone?
2,2,2-trifluoro-1-(3-fluoro-4-methylphenyl)ethanone has a molecular weight of 206.14 g/mol, XLogP of 2.88, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-(3-fluoro-4-methylphenyl)ethanone is sourced from PubChem (CID 2759044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).