(E)-1-(3,4-dimethylphenyl)-3-[4-(trifluoromethoxy)anilino]prop-2-en-1-one

C18H16F3NO2 — CID 51045927

IUPAC(E)-1-(3,4-dimethylphenyl)-3-[4-(trifluoromethoxy)anilino]prop-2-en-1-one
SMILESCc1ccc(C(=O)/C=C/Nc2ccc(OC(F)(F)F)cc2)cc1C
InChIInChI=1S/C18H16F3NO2/c1-12-3-4-14(11-13(12)2)17(23)9-10-22-15-5-7-16(8-6-15)24-18(19,20)21/h3-11,22H,1-2H3/b10-9+
InChIKeyCUEAHYYJAVHVEF-MDZDMXLPSA-N
MW335.33 g/mol
LogP5.01
Rot. Bonds5

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

(E)-1-(3,4-dimethylphenyl)-3-[4-(trifluoromethoxy)anilino]prop-2-en-1-one (PubChem CID 51045927) has the molecular formula C18H16F3NO2 and a molecular weight of 335.33 g/mol. Its IUPAC name is (E)-1-(3,4-dimethylphenyl)-3-[4-(trifluoromethoxy)anilino]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(3,4-dimethylphenyl)-3-[4-(trifluoromethoxy)anilino]prop-2-en-1-one
PubChem CID51045927
Molecular FormulaC18H16F3NO2
Molecular Weight335.33 g/mol
Exact Mass335.11
IUPAC Name(E)-1-(3,4-dimethylphenyl)-3-[4-(trifluoromethoxy)anilino]prop-2-en-1-one
SMILESCc1ccc(C(=O)/C=C/Nc2ccc(OC(F)(F)F)cc2)cc1C
InChIInChI=1S/C18H16F3NO2/c1-12-3-4-14(11-13(12)2)17(23)9-10-22-15-5-7-16(8-6-15)24-18(19,20)21/h3-11,22H,1-2H3/b10-9+
InChIKeyCUEAHYYJAVHVEF-MDZDMXLPSA-N
XLogP5.01
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.33
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-1-(3,4-dimethylphenyl)-3-[4-(trifluoromethoxy)anilino]prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-ethylphenyl)-3-[4-(trifluoromethoxy)anilino]prop-2-en-1-one
CID 630587
1-(4-phenylphenyl)-3-[4-(trifluoromethoxy)anilino]prop-2-en-1-one
CID 4693388
(E)-3-[4-(dimethylamino)anilino]-1-(3,4-dimethylphenyl)prop-2-en-1-one
CID 51045881
(3,4-dimethylphenyl)-[4-(trifluoromethoxy)phenyl]methanone
CID 116628415
N-prop-1-enyl-4-(trifluoromethoxy)aniline
CID 173173563
N-[4-[[(E)-3-(3,4-dimethylphenyl)-3-oxoprop-1-enyl]amino]phenyl]furan-2-carboxamide
CID 51045899
(E)-3-(3-chloro-4-methylanilino)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 6025582
(E)-3-(4-methylanilino)-1-(4-methylphenyl)prop-2-en-1-one
CID 2267437
(E)-1-(3,4-dimethoxyphenyl)-3-(4-fluoroanilino)prop-2-en-1-one
CID 2290472
1-(3-methylphenyl)-3-[4-(trifluoromethyl)anilino]prop-2-en-1-one
CID 4224087
2-(3,4-dimethylphenoxy)-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 133166592
4-[[3-oxo-3-(4-propan-2-yloxyphenyl)prop-1-enyl]amino]benzoic acid
CID 3507537

Frequently Asked Questions

What is the IUPAC name of (E)-1-(3,4-dimethylphenyl)-3-[4-(trifluoromethoxy)anilino]prop-2-en-1-one?
The IUPAC name of (E)-1-(3,4-dimethylphenyl)-3-[4-(trifluoromethoxy)anilino]prop-2-en-1-one (CID 51045927) is (E)-1-(3,4-dimethylphenyl)-3-[4-(trifluoromethoxy)anilino]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(3,4-dimethylphenyl)-3-[4-(trifluoromethoxy)anilino]prop-2-en-1-one?
The canonical SMILES for (E)-1-(3,4-dimethylphenyl)-3-[4-(trifluoromethoxy)anilino]prop-2-en-1-one is Cc1ccc(C(=O)/C=C/Nc2ccc(OC(F)(F)F)cc2)cc1C.
What is the InChIKey of (E)-1-(3,4-dimethylphenyl)-3-[4-(trifluoromethoxy)anilino]prop-2-en-1-one?
The InChIKey is CUEAHYYJAVHVEF-MDZDMXLPSA-N. The full InChI is InChI=1S/C18H16F3NO2/c1-12-3-4-14(11-13(12)2)17(23)9-10-22-15-5-7-16(8-6-15)24-18(19,20)21/h3-11,22H,1-2H3/b10-9+.
What are the key properties of (E)-1-(3,4-dimethylphenyl)-3-[4-(trifluoromethoxy)anilino]prop-2-en-1-one?
(E)-1-(3,4-dimethylphenyl)-3-[4-(trifluoromethoxy)anilino]prop-2-en-1-one has a molecular weight of 335.33 g/mol, XLogP of 5.01, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3,4-dimethylphenyl)-3-[4-(trifluoromethoxy)anilino]prop-2-en-1-one is sourced from PubChem (CID 51045927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).