(E)-3-(4-methylcyclohexa-1,5-dien-1-yl)-1-[2-(trifluoromethyl)phenyl]prop-2-en-1-one

C17H15F3O — CID 163447349

IUPAC(E)-3-(4-methylcyclohexa-1,5-dien-1-yl)-1-[2-(trifluoromethyl)phenyl]prop-2-en-1-one
SMILESCC1C=CC(/C=C/C(=O)c2ccccc2C(F)(F)F)=CC1
InChIInChI=1S/C17H15F3O/c1-12-6-8-13(9-7-12)10-11-16(21)14-4-2-3-5-15(14)17(18,19)20/h2-6,8-12H,7H2,1H3/b11-10+
InChIKeyBDQCICHAHUIAKP-ZHACJKMWSA-N
MW292.30 g/mol
LogP4.97
Rot. Bonds3

About (E)-3-(4-methylcyclohexa-1,5-dien-1-yl)-1-[2-(trifluoromethyl)phenyl]prop-2-en-1-one

(E)-3-(4-methylcyclohexa-1,5-dien-1-yl)-1-[2-(trifluoromethyl)phenyl]prop-2-en-1-one (PubChem CID 163447349) has the molecular formula C17H15F3O and a molecular weight of 292.30 g/mol. Its IUPAC name is (E)-3-(4-methylcyclohexa-1,5-dien-1-yl)-1-[2-(trifluoromethyl)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-methylcyclohexa-1,5-dien-1-yl)-1-[2-(trifluoromethyl)phenyl]prop-2-en-1-one
PubChem CID163447349
Molecular FormulaC17H15F3O
Molecular Weight292.30 g/mol
Exact Mass292.11
IUPAC Name(E)-3-(4-methylcyclohexa-1,5-dien-1-yl)-1-[2-(trifluoromethyl)phenyl]prop-2-en-1-one
SMILESCC1C=CC(/C=C/C(=O)c2ccccc2C(F)(F)F)=CC1
InChIInChI=1S/C17H15F3O/c1-12-6-8-13(9-7-12)10-11-16(21)14-4-2-3-5-15(14)17(18,19)20/h2-6,8-12H,7H2,1H3/b11-10+
InChIKeyBDQCICHAHUIAKP-ZHACJKMWSA-N
XLogP4.97
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.30
LogP ≤ 54.97
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-cyclopropyl-4-[2-(trifluoromethyl)phenyl]but-2-ene-1,4-dione
CID 150576396
(E)-3-(4-aminophenyl)-1-[2-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 116605786
sodium (E)-3-oxo-3-[2-(trifluoromethyl)phenyl]prop-1-en-1-olate
CID 63709707
4-oxo-4-[2-(trifluoromethyl)phenyl]but-2-enal
CID 154247101
(E)-N-hydroxy-3-[4-[(E)-3-oxo-3-[2-(trifluoromethyl)phenyl]prop-1-enyl]phenyl]prop-2-enamide
CID 11674929
1-[2-methyl-3-(trifluoromethyl)phenyl]-3-phenylprop-2-en-1-one
CID 162367173
3-(2-methoxy-3-pyridinyl)-1-[2-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 118562115
3-(4-chloro-1-methylpyrazol-3-yl)-1-[2-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 2780969
3-(4-methoxy-3-pyridinyl)-1-[2-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 118562121
(E)-3-(3-nitrophenyl)-1-[2-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 8853878
1,2-dicyclopropyl-4-[2-(trifluoromethyl)phenyl]but-2-ene-1,4-dione
CID 71426217
potassium 2-(trifluoromethyl)benzoate
CID 162538888

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-methylcyclohexa-1,5-dien-1-yl)-1-[2-(trifluoromethyl)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-3-(4-methylcyclohexa-1,5-dien-1-yl)-1-[2-(trifluoromethyl)phenyl]prop-2-en-1-one (CID 163447349) is (E)-3-(4-methylcyclohexa-1,5-dien-1-yl)-1-[2-(trifluoromethyl)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-methylcyclohexa-1,5-dien-1-yl)-1-[2-(trifluoromethyl)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-methylcyclohexa-1,5-dien-1-yl)-1-[2-(trifluoromethyl)phenyl]prop-2-en-1-one is CC1C=CC(/C=C/C(=O)c2ccccc2C(F)(F)F)=CC1.
What is the InChIKey of (E)-3-(4-methylcyclohexa-1,5-dien-1-yl)-1-[2-(trifluoromethyl)phenyl]prop-2-en-1-one?
The InChIKey is BDQCICHAHUIAKP-ZHACJKMWSA-N. The full InChI is InChI=1S/C17H15F3O/c1-12-6-8-13(9-7-12)10-11-16(21)14-4-2-3-5-15(14)17(18,19)20/h2-6,8-12H,7H2,1H3/b11-10+.
What are the key properties of (E)-3-(4-methylcyclohexa-1,5-dien-1-yl)-1-[2-(trifluoromethyl)phenyl]prop-2-en-1-one?
(E)-3-(4-methylcyclohexa-1,5-dien-1-yl)-1-[2-(trifluoromethyl)phenyl]prop-2-en-1-one has a molecular weight of 292.30 g/mol, XLogP of 4.97, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-methylcyclohexa-1,5-dien-1-yl)-1-[2-(trifluoromethyl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 163447349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).