1-[3-fluoro-4-(trifluoromethyl)phenyl]-4,4-dimethylpentan-1-one

C14H16F4O — CID 114211394

IUPAC1-[3-fluoro-4-(trifluoromethyl)phenyl]-4,4-dimethylpentan-1-one
SMILESCC(C)(C)CCC(=O)c1ccc(C(F)(F)F)c(F)c1
InChIInChI=1S/C14H16F4O/c1-13(2,3)7-6-12(19)9-4-5-10(11(15)8-9)14(16,17)18/h4-5,8H,6-7H2,1-3H3
InChIKeyLWOPWPNRSDNSOT-UHFFFAOYSA-N
MW276.27 g/mol
LogP4.85
Rot. Bonds3

About 1-[3-fluoro-4-(trifluoromethyl)phenyl]-4,4-dimethylpentan-1-one

1-[3-fluoro-4-(trifluoromethyl)phenyl]-4,4-dimethylpentan-1-one (PubChem CID 114211394) has the molecular formula C14H16F4O and a molecular weight of 276.27 g/mol. Its IUPAC name is 1-[3-fluoro-4-(trifluoromethyl)phenyl]-4,4-dimethylpentan-1-one.

Molecular Properties

Compound Name1-[3-fluoro-4-(trifluoromethyl)phenyl]-4,4-dimethylpentan-1-one
PubChem CID114211394
Molecular FormulaC14H16F4O
Molecular Weight276.27 g/mol
Exact Mass276.11
IUPAC Name1-[3-fluoro-4-(trifluoromethyl)phenyl]-4,4-dimethylpentan-1-one
SMILESCC(C)(C)CCC(=O)c1ccc(C(F)(F)F)c(F)c1
InChIInChI=1S/C14H16F4O/c1-13(2,3)7-6-12(19)9-4-5-10(11(15)8-9)14(16,17)18/h4-5,8H,6-7H2,1-3H3
InChIKeyLWOPWPNRSDNSOT-UHFFFAOYSA-N
XLogP4.85
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.27
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1-[3-fluoro-4-(trifluoromethyl)phenyl]-4,4-dimethylpentan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-ethylsulfanyl-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethanone
CID 107288150
3-cyclopentyl-1-[3-fluoro-4-(trifluoromethyl)phenyl]propan-1-one
CID 107291308
bis[3-fluoro-4-(trifluoromethyl)phenyl]methanone
CID 140930579
4-amino-1-[3-fluoro-4-(trifluoromethyl)phenyl]-3-methylbutan-1-one
CID 107291093
3-fluoro-4-(trifluoromethyl)benzoyl chloride
CID 2734709
ethyl 3-fluoro-4-(trifluoromethyl)benzoate
CID 46311389
1-[3-fluoro-4-(trifluoromethyl)phenyl]-2-(prop-2-enylamino)ethanone
CID 107291064
2-cycloheptyl-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethanone
CID 107291304
3-(dimethylamino)-1-[4-fluoro-3-(trifluoromethyl)phenyl]propan-1-one
CID 107288258
1-(5-chloro-2-fluorophenyl)-4,4-dimethylpentan-1-one
CID 114885174
3-fluoro-N-(iodomethyl)-4-(trifluoromethyl)benzamide
CID 162579994
1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-(methylamino)ethanone
CID 84698309

Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-(trifluoromethyl)phenyl]-4,4-dimethylpentan-1-one?
The IUPAC name of 1-[3-fluoro-4-(trifluoromethyl)phenyl]-4,4-dimethylpentan-1-one (CID 114211394) is 1-[3-fluoro-4-(trifluoromethyl)phenyl]-4,4-dimethylpentan-1-one.
What is the SMILES notation for 1-[3-fluoro-4-(trifluoromethyl)phenyl]-4,4-dimethylpentan-1-one?
The canonical SMILES for 1-[3-fluoro-4-(trifluoromethyl)phenyl]-4,4-dimethylpentan-1-one is CC(C)(C)CCC(=O)c1ccc(C(F)(F)F)c(F)c1.
What is the InChIKey of 1-[3-fluoro-4-(trifluoromethyl)phenyl]-4,4-dimethylpentan-1-one?
The InChIKey is LWOPWPNRSDNSOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F4O/c1-13(2,3)7-6-12(19)9-4-5-10(11(15)8-9)14(16,17)18/h4-5,8H,6-7H2,1-3H3.
What are the key properties of 1-[3-fluoro-4-(trifluoromethyl)phenyl]-4,4-dimethylpentan-1-one?
1-[3-fluoro-4-(trifluoromethyl)phenyl]-4,4-dimethylpentan-1-one has a molecular weight of 276.27 g/mol, XLogP of 4.85, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-4-(trifluoromethyl)phenyl]-4,4-dimethylpentan-1-one is sourced from PubChem (CID 114211394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).