(E)-1-(4-methylphenyl)-3-[3-(trifluoromethyl)anilino]prop-2-en-1-one

C17H14F3NO — CID 2267875

IUPAC(E)-1-(4-methylphenyl)-3-[3-(trifluoromethyl)anilino]prop-2-en-1-one
SMILESCc1ccc(C(=O)/C=C/Nc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C17H14F3NO/c1-12-5-7-13(8-6-12)16(22)9-10-21-15-4-2-3-14(11-15)17(18,19)20/h2-11,21H,1H3/b10-9+
InChIKeySVAJJKOCYLXAQQ-MDZDMXLPSA-N
MW305.30 g/mol
LogP4.82
Rot. Bonds4

About (E)-1-(4-methylphenyl)-3-[3-(trifluoromethyl)anilino]prop-2-en-1-one

(E)-1-(4-methylphenyl)-3-[3-(trifluoromethyl)anilino]prop-2-en-1-one (PubChem CID 2267875) has the molecular formula C17H14F3NO and a molecular weight of 305.30 g/mol. Its IUPAC name is (E)-1-(4-methylphenyl)-3-[3-(trifluoromethyl)anilino]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-methylphenyl)-3-[3-(trifluoromethyl)anilino]prop-2-en-1-one
PubChem CID2267875
Molecular FormulaC17H14F3NO
Molecular Weight305.30 g/mol
Exact Mass305.10
IUPAC Name(E)-1-(4-methylphenyl)-3-[3-(trifluoromethyl)anilino]prop-2-en-1-one
SMILESCc1ccc(C(=O)/C=C/Nc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C17H14F3NO/c1-12-5-7-13(8-6-12)16(22)9-10-21-15-4-2-3-14(11-15)17(18,19)20/h2-11,21H,1H3/b10-9+
InChIKeySVAJJKOCYLXAQQ-MDZDMXLPSA-N
XLogP4.82
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.30
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-(4-propan-2-ylphenyl)-3-[3-(trifluoromethyl)anilino]prop-2-en-1-one
CID 46858523
1,1,1-trifluoro-4-[3-(trifluoromethyl)anilino]but-3-en-2-one
CID 2842949
1-(3-methylphenyl)-3-[4-(trifluoromethyl)anilino]prop-2-en-1-one
CID 4224087
ethyl 3-[[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]amino]benzoate
CID 39346398
(E)-3-(4-methylanilino)-1-(4-methylphenyl)prop-2-en-1-one
CID 2267437
3-(3,4-difluoroanilino)-1-(4-methylphenyl)prop-2-en-1-one
CID 171146601
3-(4-methylanilino)-1-(4-phenylphenyl)prop-2-en-1-one
CID 2917270
(Z)-1-(4-bromophenyl)-3-[4-(trifluoromethyl)anilino]prop-2-en-1-one
CID 18530697
3-(4-bromo-3-chloroanilino)-1-(4-methylphenyl)prop-2-en-1-one
CID 1369200
(E)-1-(4-propan-2-ylphenyl)-3-[4-(trifluoromethyl)anilino]prop-2-en-1-one
CID 46858524
(Z)-3-(3-chloroanilino)-1-(3-methylphenyl)prop-2-en-1-one
CID 18531505
ethane;(Z)-3-(3-hydroxyanilino)-1-phenylprop-2-en-1-one
CID 145409740

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-methylphenyl)-3-[3-(trifluoromethyl)anilino]prop-2-en-1-one?
The IUPAC name of (E)-1-(4-methylphenyl)-3-[3-(trifluoromethyl)anilino]prop-2-en-1-one (CID 2267875) is (E)-1-(4-methylphenyl)-3-[3-(trifluoromethyl)anilino]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-methylphenyl)-3-[3-(trifluoromethyl)anilino]prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-methylphenyl)-3-[3-(trifluoromethyl)anilino]prop-2-en-1-one is Cc1ccc(C(=O)/C=C/Nc2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of (E)-1-(4-methylphenyl)-3-[3-(trifluoromethyl)anilino]prop-2-en-1-one?
The InChIKey is SVAJJKOCYLXAQQ-MDZDMXLPSA-N. The full InChI is InChI=1S/C17H14F3NO/c1-12-5-7-13(8-6-12)16(22)9-10-21-15-4-2-3-14(11-15)17(18,19)20/h2-11,21H,1H3/b10-9+.
What are the key properties of (E)-1-(4-methylphenyl)-3-[3-(trifluoromethyl)anilino]prop-2-en-1-one?
(E)-1-(4-methylphenyl)-3-[3-(trifluoromethyl)anilino]prop-2-en-1-one has a molecular weight of 305.30 g/mol, XLogP of 4.82, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-methylphenyl)-3-[3-(trifluoromethyl)anilino]prop-2-en-1-one is sourced from PubChem (CID 2267875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).