1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-methylprop-2-en-1-one

C11H8F4O — CID 115780906

IUPAC1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-methylprop-2-en-1-one
SMILESC=C(C)C(=O)c1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C11H8F4O/c1-6(2)10(16)7-3-4-9(12)8(5-7)11(13,14)15/h3-5H,1H2,2H3
InChIKeyUKKBBOOXODTWBJ-UHFFFAOYSA-N
MW232.18 g/mol
LogP3.60
Rot. Bonds2

About 1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-methylprop-2-en-1-one

1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-methylprop-2-en-1-one (PubChem CID 115780906) has the molecular formula C11H8F4O and a molecular weight of 232.18 g/mol. Its IUPAC name is 1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-methylprop-2-en-1-one.

Molecular Properties

Compound Name1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-methylprop-2-en-1-one
PubChem CID115780906
Molecular FormulaC11H8F4O
Molecular Weight232.18 g/mol
Exact Mass232.05
IUPAC Name1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-methylprop-2-en-1-one
SMILESC=C(C)C(=O)c1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C11H8F4O/c1-6(2)10(16)7-3-4-9(12)8(5-7)11(13,14)15/h3-5H,1H2,2H3
InChIKeyUKKBBOOXODTWBJ-UHFFFAOYSA-N
XLogP3.60
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.18
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(4-fluoro-3-methylphenyl)-2-methylprop-2-en-1-one
CID 79189923
4-fluoro-3-(trifluoromethyl)benzoate
CID 6921666
4-fluoro-N-(2-oxopropyl)-3-(trifluoromethyl)benzamide
CID 64996833
1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-methyl-2-(methylamino)propan-1-one
CID 107290953
1-[4-fluoro-3-(trifluoromethyl)phenyl]but-3-yn-1-one
CID 114961945
[4-fluoro-3-(trifluoromethyl)phenyl]-(4-methylsulfanylphenyl)methanone
CID 107288415
2-methyl-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 79190473
1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-(methylamino)ethanone
CID 84698309
2-amino-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethanone;hydrochloride
CID 66649987
(3-bromo-4-methylphenyl)-[4-fluoro-3-(trifluoromethyl)phenyl]methanone
CID 107291350
3-(dimethylamino)-1-[4-fluoro-3-(trifluoromethyl)phenyl]propan-1-one
CID 107288258
4-fluoro-N-(3-hydroxy-2,3-dimethylbutan-2-yl)-3-(trifluoromethyl)benzamide
CID 103895529

Frequently Asked Questions

What is the IUPAC name of 1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-methylprop-2-en-1-one?
The IUPAC name of 1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-methylprop-2-en-1-one (CID 115780906) is 1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-methylprop-2-en-1-one.
What is the SMILES notation for 1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-methylprop-2-en-1-one?
The canonical SMILES for 1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-methylprop-2-en-1-one is C=C(C)C(=O)c1ccc(F)c(C(F)(F)F)c1.
What is the InChIKey of 1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-methylprop-2-en-1-one?
The InChIKey is UKKBBOOXODTWBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F4O/c1-6(2)10(16)7-3-4-9(12)8(5-7)11(13,14)15/h3-5H,1H2,2H3.
What are the key properties of 1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-methylprop-2-en-1-one?
1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-methylprop-2-en-1-one has a molecular weight of 232.18 g/mol, XLogP of 3.60, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-methylprop-2-en-1-one is sourced from PubChem (CID 115780906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).