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

C19H18F3NO — CID 46858523

IUPAC(E)-1-(4-propan-2-ylphenyl)-3-[3-(trifluoromethyl)anilino]prop-2-en-1-one
SMILESCC(C)c1ccc(C(=O)/C=C/Nc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C19H18F3NO/c1-13(2)14-6-8-15(9-7-14)18(24)10-11-23-17-5-3-4-16(12-17)19(20,21)22/h3-13,23H,1-2H3/b11-10+
InChIKeyGUXDCGYCNUYLFI-ZHACJKMWSA-N
MW333.35 g/mol
LogP5.64
Rot. Bonds5

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

(E)-1-(4-propan-2-ylphenyl)-3-[3-(trifluoromethyl)anilino]prop-2-en-1-one (PubChem CID 46858523) has the molecular formula C19H18F3NO and a molecular weight of 333.35 g/mol. Its IUPAC name is (E)-1-(4-propan-2-ylphenyl)-3-[3-(trifluoromethyl)anilino]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-propan-2-ylphenyl)-3-[3-(trifluoromethyl)anilino]prop-2-en-1-one
PubChem CID46858523
Molecular FormulaC19H18F3NO
Molecular Weight333.35 g/mol
Exact Mass333.13
IUPAC Name(E)-1-(4-propan-2-ylphenyl)-3-[3-(trifluoromethyl)anilino]prop-2-en-1-one
SMILESCC(C)c1ccc(C(=O)/C=C/Nc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C19H18F3NO/c1-13(2)14-6-8-15(9-7-14)18(24)10-11-23-17-5-3-4-16(12-17)19(20,21)22/h3-13,23H,1-2H3/b11-10+
InChIKeyGUXDCGYCNUYLFI-ZHACJKMWSA-N
XLogP5.64
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.35
LogP ≤ 55.64
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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Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-propan-2-ylphenyl)-3-[3-(trifluoromethyl)anilino]prop-2-en-1-one?
The IUPAC name of (E)-1-(4-propan-2-ylphenyl)-3-[3-(trifluoromethyl)anilino]prop-2-en-1-one (CID 46858523) is (E)-1-(4-propan-2-ylphenyl)-3-[3-(trifluoromethyl)anilino]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-propan-2-ylphenyl)-3-[3-(trifluoromethyl)anilino]prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-propan-2-ylphenyl)-3-[3-(trifluoromethyl)anilino]prop-2-en-1-one is CC(C)c1ccc(C(=O)/C=C/Nc2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of (E)-1-(4-propan-2-ylphenyl)-3-[3-(trifluoromethyl)anilino]prop-2-en-1-one?
The InChIKey is GUXDCGYCNUYLFI-ZHACJKMWSA-N. The full InChI is InChI=1S/C19H18F3NO/c1-13(2)14-6-8-15(9-7-14)18(24)10-11-23-17-5-3-4-16(12-17)19(20,21)22/h3-13,23H,1-2H3/b11-10+.
What are the key properties of (E)-1-(4-propan-2-ylphenyl)-3-[3-(trifluoromethyl)anilino]prop-2-en-1-one?
(E)-1-(4-propan-2-ylphenyl)-3-[3-(trifluoromethyl)anilino]prop-2-en-1-one has a molecular weight of 333.35 g/mol, XLogP of 5.64, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-propan-2-ylphenyl)-3-[3-(trifluoromethyl)anilino]prop-2-en-1-one is sourced from PubChem (CID 46858523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).