2-methyl-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one

C11H9F3O — CID 79190473

IUPAC2-methyl-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
SMILESC=C(C)C(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C11H9F3O/c1-7(2)10(15)8-4-3-5-9(6-8)11(12,13)14/h3-6H,1H2,2H3
InChIKeyQINBRWVGFMOWIM-UHFFFAOYSA-N
MW214.19 g/mol
LogP3.46
Rot. Bonds2

About 2-methyl-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one

2-methyl-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one (PubChem CID 79190473) has the molecular formula C11H9F3O and a molecular weight of 214.19 g/mol. Its IUPAC name is 2-methyl-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name2-methyl-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
PubChem CID79190473
Molecular FormulaC11H9F3O
Molecular Weight214.19 g/mol
Exact Mass214.06
IUPAC Name2-methyl-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
SMILESC=C(C)C(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C11H9F3O/c1-7(2)10(15)8-4-3-5-9(6-8)11(12,13)14/h3-6H,1H2,2H3
InChIKeyQINBRWVGFMOWIM-UHFFFAOYSA-N
XLogP3.46
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.19
LogP ≤ 53.46
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

2-oxo-2-[3-(trifluoromethyl)phenyl]acetamide
CID 116996899
1-(3-fluorophenyl)-2-methylprop-2-en-1-one
CID 11159505
2-methylprop-2-enyl 3-(trifluoromethyl)benzoate
CID 78789073
N-hydroxy-2-oxo-2-[3-(trifluoromethyl)phenyl]acetamide
CID 88704396
N-(1-amino-2-methylprop-2-enyl)-3-(trifluoromethyl)benzamide
CID 177013336
[4-[3-(trifluoromethyl)benzoyl]phenyl]-[3-(trifluoromethyl)phenyl]methanone
CID 162354741
2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethanone
CID 159329806
2-[3-(trifluoromethyl)phenyl]prop-2-enal
CID 117266827
(3-methylphenyl)-[3-(trifluoromethyl)phenyl]methanone
CID 55026756
N-(2-oxopropyl)-3-(trifluoromethyl)benzamide
CID 64997394
[3-(trifluoromethyl)phenyl] 2-methylprop-2-enoate
CID 72524575
2-methylprop-2-enoic acid;trifluoromethylbenzene
CID 175145896

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one?
The IUPAC name of 2-methyl-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one (CID 79190473) is 2-methyl-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one.
What is the SMILES notation for 2-methyl-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one?
The canonical SMILES for 2-methyl-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one is C=C(C)C(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-methyl-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one?
The InChIKey is QINBRWVGFMOWIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3O/c1-7(2)10(15)8-4-3-5-9(6-8)11(12,13)14/h3-6H,1H2,2H3.
What are the key properties of 2-methyl-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one?
2-methyl-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one has a molecular weight of 214.19 g/mol, XLogP of 3.46, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 79190473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).