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

C18H16F3NO2 — CID 630587

IUPAC1-(4-ethylphenyl)-3-[4-(trifluoromethoxy)anilino]prop-2-en-1-one
SMILESCCc1ccc(C(=O)C=CNc2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C18H16F3NO2/c1-2-13-3-5-14(6-4-13)17(23)11-12-22-15-7-9-16(10-8-15)24-18(19,20)21/h3-12,22H,2H2,1H3
InChIKeyKDCCEIBVSQHLQO-UHFFFAOYSA-N
MW335.33 g/mol
LogP4.96
Rot. Bonds6

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

1-(4-ethylphenyl)-3-[4-(trifluoromethoxy)anilino]prop-2-en-1-one (PubChem CID 630587) has the molecular formula C18H16F3NO2 and a molecular weight of 335.33 g/mol. Its IUPAC name is 1-(4-ethylphenyl)-3-[4-(trifluoromethoxy)anilino]prop-2-en-1-one.

Molecular Properties

Compound Name1-(4-ethylphenyl)-3-[4-(trifluoromethoxy)anilino]prop-2-en-1-one
PubChem CID630587
Molecular FormulaC18H16F3NO2
Molecular Weight335.33 g/mol
Exact Mass335.11
IUPAC Name1-(4-ethylphenyl)-3-[4-(trifluoromethoxy)anilino]prop-2-en-1-one
SMILESCCc1ccc(C(=O)C=CNc2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C18H16F3NO2/c1-2-13-3-5-14(6-4-13)17(23)11-12-22-15-7-9-16(10-8-15)24-18(19,20)21/h3-12,22H,2H2,1H3
InChIKeyKDCCEIBVSQHLQO-UHFFFAOYSA-N
XLogP4.96
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.33
LogP ≤ 54.96
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

4-[[3-(4-ethylphenyl)-3-oxoprop-1-enyl]amino]benzoic acid
CID 890469
methyl 4-[[(Z)-3-(4-ethylphenyl)-3-oxoprop-1-enyl]amino]benzoate
CID 98670386
1-(4-phenylphenyl)-3-[4-(trifluoromethoxy)anilino]prop-2-en-1-one
CID 4693388
(E)-1-(3,4-dimethylphenyl)-3-[4-(trifluoromethoxy)anilino]prop-2-en-1-one
CID 51045927
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 4-ethylbenzoate
CID 7364756
1-(4-ethylphenyl)-3-(4-morpholin-4-ylanilino)prop-2-en-1-one
CID 4006054
(E)-3-(4-ethylanilino)prop-2-enoic acid
CID 103235814
N-prop-1-enyl-4-(trifluoromethoxy)aniline
CID 173173563
(E)-3-(4-methylanilino)-1-(4-methylphenyl)prop-2-en-1-one
CID 2267437
ethyl 4-[[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]amino]benzoate
CID 2189654
ethyl 4-[[3-(4-chlorophenyl)-3-oxoprop-1-enyl]amino]benzoate
CID 781815
(E)-3-(3,4-difluoroanilino)-1-(4-ethoxyphenyl)prop-2-en-1-one
CID 46858600

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylphenyl)-3-[4-(trifluoromethoxy)anilino]prop-2-en-1-one?
The IUPAC name of 1-(4-ethylphenyl)-3-[4-(trifluoromethoxy)anilino]prop-2-en-1-one (CID 630587) is 1-(4-ethylphenyl)-3-[4-(trifluoromethoxy)anilino]prop-2-en-1-one.
What is the SMILES notation for 1-(4-ethylphenyl)-3-[4-(trifluoromethoxy)anilino]prop-2-en-1-one?
The canonical SMILES for 1-(4-ethylphenyl)-3-[4-(trifluoromethoxy)anilino]prop-2-en-1-one is CCc1ccc(C(=O)C=CNc2ccc(OC(F)(F)F)cc2)cc1.
What is the InChIKey of 1-(4-ethylphenyl)-3-[4-(trifluoromethoxy)anilino]prop-2-en-1-one?
The InChIKey is KDCCEIBVSQHLQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3NO2/c1-2-13-3-5-14(6-4-13)17(23)11-12-22-15-7-9-16(10-8-15)24-18(19,20)21/h3-12,22H,2H2,1H3.
What are the key properties of 1-(4-ethylphenyl)-3-[4-(trifluoromethoxy)anilino]prop-2-en-1-one?
1-(4-ethylphenyl)-3-[4-(trifluoromethoxy)anilino]prop-2-en-1-one has a molecular weight of 335.33 g/mol, XLogP of 4.96, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylphenyl)-3-[4-(trifluoromethoxy)anilino]prop-2-en-1-one is sourced from PubChem (CID 630587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).