(E)-3-(3,5-difluoroanilino)-1-(4-propan-2-ylphenyl)prop-2-en-1-one

C18H17F2NO — CID 46858508

IUPAC(E)-3-(3,5-difluoroanilino)-1-(4-propan-2-ylphenyl)prop-2-en-1-one
SMILESCC(C)c1ccc(C(=O)/C=C/Nc2cc(F)cc(F)c2)cc1
InChIInChI=1S/C18H17F2NO/c1-12(2)13-3-5-14(6-4-13)18(22)7-8-21-17-10-15(19)9-16(20)11-17/h3-12,21H,1-2H3/b8-7+
InChIKeyLLLKTEXBWGLXOK-BQYQJAHWSA-N
MW301.34 g/mol
LogP4.90
Rot. Bonds5

About (E)-3-(3,5-difluoroanilino)-1-(4-propan-2-ylphenyl)prop-2-en-1-one

(E)-3-(3,5-difluoroanilino)-1-(4-propan-2-ylphenyl)prop-2-en-1-one (PubChem CID 46858508) has the molecular formula C18H17F2NO and a molecular weight of 301.34 g/mol. Its IUPAC name is (E)-3-(3,5-difluoroanilino)-1-(4-propan-2-ylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3,5-difluoroanilino)-1-(4-propan-2-ylphenyl)prop-2-en-1-one
PubChem CID46858508
Molecular FormulaC18H17F2NO
Molecular Weight301.34 g/mol
Exact Mass301.13
IUPAC Name(E)-3-(3,5-difluoroanilino)-1-(4-propan-2-ylphenyl)prop-2-en-1-one
SMILESCC(C)c1ccc(C(=O)/C=C/Nc2cc(F)cc(F)c2)cc1
InChIInChI=1S/C18H17F2NO/c1-12(2)13-3-5-14(6-4-13)18(22)7-8-21-17-10-15(19)9-16(20)11-17/h3-12,21H,1-2H3/b8-7+
InChIKeyLLLKTEXBWGLXOK-BQYQJAHWSA-N
XLogP4.90
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-3-(3,5-difluoroanilino)-1-(4-propan-2-ylphenyl)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

(E)-3-(3-chloro-4-fluoroanilino)-1-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 46858517
(E)-3-(4-methylsulfanylanilino)-1-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 46858548
(E)-1-(4-bromophenyl)-3-(4-propan-2-ylanilino)prop-2-en-1-one
CID 51042955
(E)-1-(4-propan-2-ylphenyl)-3-[4-(trifluoromethyl)anilino]prop-2-en-1-one
CID 46858524
(E)-1-(4-propan-2-ylphenyl)-3-[3-(trifluoromethyl)anilino]prop-2-en-1-one
CID 46858523
(E)-1-(4-butoxyphenyl)-3-(4-propan-2-ylanilino)prop-2-en-1-one
CID 51045668
(E)-3-(2,3-dimethylanilino)-1-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 46858478
N-[4-[[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]amino]phenyl]acetamide
CID 19580690
3,5-difluoro-N-(4-propan-2-ylphenyl)benzamide
CID 4785745
1-(4-fluorophenyl)-3-(4-iodoanilino)prop-2-en-1-one
CID 171157335
3-(3,4-difluoroanilino)-1-(4-methylphenyl)prop-2-en-1-one
CID 171146601
(E)-3-(3,4-dimethoxyanilino)-1-(4-fluorophenyl)prop-2-en-1-one
CID 882690

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,5-difluoroanilino)-1-(4-propan-2-ylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(3,5-difluoroanilino)-1-(4-propan-2-ylphenyl)prop-2-en-1-one (CID 46858508) is (E)-3-(3,5-difluoroanilino)-1-(4-propan-2-ylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3,5-difluoroanilino)-1-(4-propan-2-ylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(3,5-difluoroanilino)-1-(4-propan-2-ylphenyl)prop-2-en-1-one is CC(C)c1ccc(C(=O)/C=C/Nc2cc(F)cc(F)c2)cc1.
What is the InChIKey of (E)-3-(3,5-difluoroanilino)-1-(4-propan-2-ylphenyl)prop-2-en-1-one?
The InChIKey is LLLKTEXBWGLXOK-BQYQJAHWSA-N. The full InChI is InChI=1S/C18H17F2NO/c1-12(2)13-3-5-14(6-4-13)18(22)7-8-21-17-10-15(19)9-16(20)11-17/h3-12,21H,1-2H3/b8-7+.
What are the key properties of (E)-3-(3,5-difluoroanilino)-1-(4-propan-2-ylphenyl)prop-2-en-1-one?
(E)-3-(3,5-difluoroanilino)-1-(4-propan-2-ylphenyl)prop-2-en-1-one has a molecular weight of 301.34 g/mol, XLogP of 4.90, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,5-difluoroanilino)-1-(4-propan-2-ylphenyl)prop-2-en-1-one is sourced from PubChem (CID 46858508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).