(E)-3-(2,4-dimethylphenyl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one

C18H15F3O — CID 6030994

IUPAC(E)-3-(2,4-dimethylphenyl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
SMILESCc1ccc(/C=C/C(=O)c2cccc(C(F)(F)F)c2)c(C)c1
InChIInChI=1S/C18H15F3O/c1-12-6-7-14(13(2)10-12)8-9-17(22)15-4-3-5-16(11-15)18(19,20)21/h3-11H,1-2H3/b9-8+
InChIKeyFTZODRRTPJCCJE-CMDGGOBGSA-N
MW304.31 g/mol
LogP5.22
Rot. Bonds3

About (E)-3-(2,4-dimethylphenyl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one

(E)-3-(2,4-dimethylphenyl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one (PubChem CID 6030994) has the molecular formula C18H15F3O and a molecular weight of 304.31 g/mol. Its IUPAC name is (E)-3-(2,4-dimethylphenyl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2,4-dimethylphenyl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
PubChem CID6030994
Molecular FormulaC18H15F3O
Molecular Weight304.31 g/mol
Exact Mass304.11
IUPAC Name(E)-3-(2,4-dimethylphenyl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
SMILESCc1ccc(/C=C/C(=O)c2cccc(C(F)(F)F)c2)c(C)c1
InChIInChI=1S/C18H15F3O/c1-12-6-7-14(13(2)10-12)8-9-17(22)15-4-3-5-16(11-15)18(19,20)21/h3-11H,1-2H3/b9-8+
InChIKeyFTZODRRTPJCCJE-CMDGGOBGSA-N
XLogP5.22
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.31
LogP ≤ 55.22
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

3-(2,4-dimethylphenyl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 4184992
3-(2,4-dimethylphenyl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 4615195
(E)-3-(2-hydroxyphenyl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 141495067
(3-methylphenyl)-[3-(trifluoromethyl)phenyl]methanone
CID 55026756
(2,4-dimethylphenyl)-[3-(trifluoromethyl)phenyl]methanone
CID 43337913
3-naphthalen-1-yl-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 5036664
3-(4-methoxyphenyl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 75849829
(2,5-dimethylphenyl)-[3-(trifluoromethyl)phenyl]methanone
CID 43337272
2-(3-methylphenyl)-1-[3-(trifluoromethyl)phenyl]ethanone
CID 60798946
(E)-1-[3-(trifluoromethyl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 17391114
4-[3-oxo-3-[3-(trifluoromethyl)phenyl]prop-1-enyl]benzonitrile
CID 5145404
3-(3-methylphenyl)-1-[3-(trifluoromethyl)phenyl]propan-1-one
CID 24725694

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,4-dimethylphenyl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-3-(2,4-dimethylphenyl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one (CID 6030994) is (E)-3-(2,4-dimethylphenyl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2,4-dimethylphenyl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(2,4-dimethylphenyl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one is Cc1ccc(/C=C/C(=O)c2cccc(C(F)(F)F)c2)c(C)c1.
What is the InChIKey of (E)-3-(2,4-dimethylphenyl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one?
The InChIKey is FTZODRRTPJCCJE-CMDGGOBGSA-N. The full InChI is InChI=1S/C18H15F3O/c1-12-6-7-14(13(2)10-12)8-9-17(22)15-4-3-5-16(11-15)18(19,20)21/h3-11H,1-2H3/b9-8+.
What are the key properties of (E)-3-(2,4-dimethylphenyl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one?
(E)-3-(2,4-dimethylphenyl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one has a molecular weight of 304.31 g/mol, XLogP of 5.22, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,4-dimethylphenyl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 6030994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).