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

C17H14F3NO — CID 4224087

IUPAC1-(3-methylphenyl)-3-[4-(trifluoromethyl)anilino]prop-2-en-1-one
SMILESCc1cccc(C(=O)C=CNc2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C17H14F3NO/c1-12-3-2-4-13(11-12)16(22)9-10-21-15-7-5-14(6-8-15)17(18,19)20/h2-11,21H,1H3
InChIKeyDYFLNGGGQQYAIC-UHFFFAOYSA-N
MW305.30 g/mol
LogP4.82
Rot. Bonds4

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

1-(3-methylphenyl)-3-[4-(trifluoromethyl)anilino]prop-2-en-1-one (PubChem CID 4224087) has the molecular formula C17H14F3NO and a molecular weight of 305.30 g/mol. Its IUPAC name is 1-(3-methylphenyl)-3-[4-(trifluoromethyl)anilino]prop-2-en-1-one.

Molecular Properties

Compound Name1-(3-methylphenyl)-3-[4-(trifluoromethyl)anilino]prop-2-en-1-one
PubChem CID4224087
Molecular FormulaC17H14F3NO
Molecular Weight305.30 g/mol
Exact Mass305.10
IUPAC Name1-(3-methylphenyl)-3-[4-(trifluoromethyl)anilino]prop-2-en-1-one
SMILESCc1cccc(C(=O)C=CNc2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C17H14F3NO/c1-12-3-2-4-13(11-12)16(22)9-10-21-15-7-5-14(6-8-15)17(18,19)20/h2-11,21H,1H3
InChIKeyDYFLNGGGQQYAIC-UHFFFAOYSA-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-methylphenyl)-3-[3-(trifluoromethyl)anilino]prop-2-en-1-one
CID 2267875
(Z)-1-(4-bromophenyl)-3-[4-(trifluoromethyl)anilino]prop-2-en-1-one
CID 18530697
(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
(E)-1-(1,3-benzodioxol-5-yl)-3-[4-(trifluoromethyl)anilino]prop-2-en-1-one
CID 51045627
(E)-1-(4-tert-butylphenyl)-3-(4-methylanilino)prop-2-en-1-one
CID 139030212
(E)-3-(4-methylanilino)-1-(4-methylphenyl)prop-2-en-1-one
CID 2267437
(E)-1-(4-propan-2-ylphenyl)-3-[3-(trifluoromethyl)anilino]prop-2-en-1-one
CID 46858523
(3-methylphenyl)-[3-(trifluoromethyl)phenyl]methanone
CID 55026756
(E)-3-(2,4-dimethylphenyl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 6030994
3-(2,4-dimethylphenyl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 4184992
(E)-1-(3,4-dimethylphenyl)-3-[4-(trifluoromethoxy)anilino]prop-2-en-1-one
CID 51045927

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylphenyl)-3-[4-(trifluoromethyl)anilino]prop-2-en-1-one?
The IUPAC name of 1-(3-methylphenyl)-3-[4-(trifluoromethyl)anilino]prop-2-en-1-one (CID 4224087) is 1-(3-methylphenyl)-3-[4-(trifluoromethyl)anilino]prop-2-en-1-one.
What is the SMILES notation for 1-(3-methylphenyl)-3-[4-(trifluoromethyl)anilino]prop-2-en-1-one?
The canonical SMILES for 1-(3-methylphenyl)-3-[4-(trifluoromethyl)anilino]prop-2-en-1-one is Cc1cccc(C(=O)C=CNc2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of 1-(3-methylphenyl)-3-[4-(trifluoromethyl)anilino]prop-2-en-1-one?
The InChIKey is DYFLNGGGQQYAIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3NO/c1-12-3-2-4-13(11-12)16(22)9-10-21-15-7-5-14(6-8-15)17(18,19)20/h2-11,21H,1H3.
What are the key properties of 1-(3-methylphenyl)-3-[4-(trifluoromethyl)anilino]prop-2-en-1-one?
1-(3-methylphenyl)-3-[4-(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 1-(3-methylphenyl)-3-[4-(trifluoromethyl)anilino]prop-2-en-1-one is sourced from PubChem (CID 4224087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).