1-(4-phenylphenyl)-3-[4-(trifluoromethoxy)anilino]prop-2-en-1-one

C22H16F3NO2 — CID 4693388

IUPAC1-(4-phenylphenyl)-3-[4-(trifluoromethoxy)anilino]prop-2-en-1-one
SMILESO=C(C=CNc1ccc(OC(F)(F)F)cc1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C22H16F3NO2/c23-22(24,25)28-20-12-10-19(11-13-20)26-15-14-21(27)18-8-6-17(7-9-18)16-4-2-1-3-5-16/h1-15,26H
InChIKeyWCFXYCYHHPQZSG-UHFFFAOYSA-N
MW383.37 g/mol
LogP6.06
Rot. Bonds6

About 1-(4-phenylphenyl)-3-[4-(trifluoromethoxy)anilino]prop-2-en-1-one

1-(4-phenylphenyl)-3-[4-(trifluoromethoxy)anilino]prop-2-en-1-one (PubChem CID 4693388) has the molecular formula C22H16F3NO2 and a molecular weight of 383.37 g/mol. Its IUPAC name is 1-(4-phenylphenyl)-3-[4-(trifluoromethoxy)anilino]prop-2-en-1-one.

Molecular Properties

Compound Name1-(4-phenylphenyl)-3-[4-(trifluoromethoxy)anilino]prop-2-en-1-one
PubChem CID4693388
Molecular FormulaC22H16F3NO2
Molecular Weight383.37 g/mol
Exact Mass383.11
IUPAC Name1-(4-phenylphenyl)-3-[4-(trifluoromethoxy)anilino]prop-2-en-1-one
SMILESO=C(C=CNc1ccc(OC(F)(F)F)cc1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C22H16F3NO2/c23-22(24,25)28-20-12-10-19(11-13-20)26-15-14-21(27)18-8-6-17(7-9-18)16-4-2-1-3-5-16/h1-15,26H
InChIKeyWCFXYCYHHPQZSG-UHFFFAOYSA-N
XLogP6.06
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.37
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-ethylphenyl)-3-[4-(trifluoromethoxy)anilino]prop-2-en-1-one
CID 630587
(E)-3-anilino-1-(4-phenylphenyl)prop-2-en-1-one
CID 39346527
(E)-1-(3,4-dimethylphenyl)-3-[4-(trifluoromethoxy)anilino]prop-2-en-1-one
CID 51045927
ethyl 4-[[(E)-3-oxo-3-(4-phenylphenyl)prop-1-enyl]amino]benzoate
CID 39388469
(E)-3-[4-(3-methoxyphenoxy)anilino]-1-(4-phenylphenyl)prop-2-en-1-one
CID 126092569
(E)-4-oxo-4-phenyl-N-[4-(trifluoromethoxy)phenyl]but-2-enamide
CID 19972048
(E)-1-(4-methylphenyl)-3-(4-phenoxyanilino)prop-2-en-1-one
CID 17088000
methyl 4-[(3-oxo-3-phenylprop-1-enyl)amino]benzoate
CID 870651
(4-phenylphenyl) 4-(trifluoromethoxy)benzoate
CID 7926515
(E)-1-(4-chlorophenyl)-3-(4-phenoxyanilino)prop-2-en-1-one
CID 39346442
4-[[3-oxo-3-(4-propan-2-yloxyphenyl)prop-1-enyl]amino]benzoic acid
CID 3507537
(E)-1-(4-methoxyphenyl)-3-(4-phenyldiazenylanilino)prop-2-en-1-one
CID 39346380

Frequently Asked Questions

What is the IUPAC name of 1-(4-phenylphenyl)-3-[4-(trifluoromethoxy)anilino]prop-2-en-1-one?
The IUPAC name of 1-(4-phenylphenyl)-3-[4-(trifluoromethoxy)anilino]prop-2-en-1-one (CID 4693388) is 1-(4-phenylphenyl)-3-[4-(trifluoromethoxy)anilino]prop-2-en-1-one.
What is the SMILES notation for 1-(4-phenylphenyl)-3-[4-(trifluoromethoxy)anilino]prop-2-en-1-one?
The canonical SMILES for 1-(4-phenylphenyl)-3-[4-(trifluoromethoxy)anilino]prop-2-en-1-one is O=C(C=CNc1ccc(OC(F)(F)F)cc1)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 1-(4-phenylphenyl)-3-[4-(trifluoromethoxy)anilino]prop-2-en-1-one?
The InChIKey is WCFXYCYHHPQZSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3NO2/c23-22(24,25)28-20-12-10-19(11-13-20)26-15-14-21(27)18-8-6-17(7-9-18)16-4-2-1-3-5-16/h1-15,26H.
What are the key properties of 1-(4-phenylphenyl)-3-[4-(trifluoromethoxy)anilino]prop-2-en-1-one?
1-(4-phenylphenyl)-3-[4-(trifluoromethoxy)anilino]prop-2-en-1-one has a molecular weight of 383.37 g/mol, XLogP of 6.06, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-phenylphenyl)-3-[4-(trifluoromethoxy)anilino]prop-2-en-1-one is sourced from PubChem (CID 4693388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).