3-(4-fluoro-3-methylanilino)-1-phenylbut-2-en-1-one

C17H16FNO — CID 5244716

IUPAC3-(4-fluoro-3-methylanilino)-1-phenylbut-2-en-1-one
SMILESCC(=CC(=O)c1ccccc1)Nc1ccc(F)c(C)c1
InChIInChI=1S/C17H16FNO/c1-12-10-15(8-9-16(12)18)19-13(2)11-17(20)14-6-4-3-5-7-14/h3-11,19H,1-2H3
InChIKeyXIFCYKANPFAISP-UHFFFAOYSA-N
MW269.32 g/mol
LogP4.33
Rot. Bonds4

About 3-(4-fluoro-3-methylanilino)-1-phenylbut-2-en-1-one

3-(4-fluoro-3-methylanilino)-1-phenylbut-2-en-1-one (PubChem CID 5244716) has the molecular formula C17H16FNO and a molecular weight of 269.32 g/mol. Its IUPAC name is 3-(4-fluoro-3-methylanilino)-1-phenylbut-2-en-1-one.

Molecular Properties

Compound Name3-(4-fluoro-3-methylanilino)-1-phenylbut-2-en-1-one
PubChem CID5244716
Molecular FormulaC17H16FNO
Molecular Weight269.32 g/mol
Exact Mass269.12
IUPAC Name3-(4-fluoro-3-methylanilino)-1-phenylbut-2-en-1-one
SMILESCC(=CC(=O)c1ccccc1)Nc1ccc(F)c(C)c1
InChIInChI=1S/C17H16FNO/c1-12-10-15(8-9-16(12)18)19-13(2)11-17(20)14-6-4-3-5-7-14/h3-11,19H,1-2H3
InChIKeyXIFCYKANPFAISP-UHFFFAOYSA-N
XLogP4.33
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-(4-fluoro-3-methylanilino)-1-phenylbut-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-(4-fluoro-3-methylanilino)-1-phenylbut-2-en-1-one
CID 6311790
3-(4-fluoro-3-methylanilino)-1-(4-methylphenyl)but-2-en-1-one
CID 2951689
(Z)-3-(4-chloroanilino)-1-phenylbut-2-en-1-one
CID 5408006
3-(3,4-dichloroanilino)-1-phenylbut-2-en-1-one
CID 867749
(Z)-3-(2,6-dimethylanilino)-1-phenylbut-2-en-1-one
CID 177395416
3-(1,3-benzodioxol-5-ylamino)-1-phenylbut-2-en-1-one
CID 896427
(E)-1-phenyl-3-(4-phenyldiazenylanilino)but-2-en-1-one
CID 39428563
3-[(4-fluoro-3-methylphenyl)carbamoyl]benzoic acid
CID 62812413
(E)-3-(3,4-difluoroanilino)-1-(3-methoxyphenyl)but-2-en-1-one
CID 5428617
4-fluoro-3-methyl-N-[(2E)-penta-2,4-dien-2-yl]aniline
CID 143736258
(E)-3-(3-methylanilino)-1-(4-methylphenyl)but-2-en-1-one
CID 39346765
N-(4-fluoro-3-methylphenyl)-2-oxoacetamide
CID 115165884

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluoro-3-methylanilino)-1-phenylbut-2-en-1-one?
The IUPAC name of 3-(4-fluoro-3-methylanilino)-1-phenylbut-2-en-1-one (CID 5244716) is 3-(4-fluoro-3-methylanilino)-1-phenylbut-2-en-1-one.
What is the SMILES notation for 3-(4-fluoro-3-methylanilino)-1-phenylbut-2-en-1-one?
The canonical SMILES for 3-(4-fluoro-3-methylanilino)-1-phenylbut-2-en-1-one is CC(=CC(=O)c1ccccc1)Nc1ccc(F)c(C)c1.
What is the InChIKey of 3-(4-fluoro-3-methylanilino)-1-phenylbut-2-en-1-one?
The InChIKey is XIFCYKANPFAISP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FNO/c1-12-10-15(8-9-16(12)18)19-13(2)11-17(20)14-6-4-3-5-7-14/h3-11,19H,1-2H3.
What are the key properties of 3-(4-fluoro-3-methylanilino)-1-phenylbut-2-en-1-one?
3-(4-fluoro-3-methylanilino)-1-phenylbut-2-en-1-one has a molecular weight of 269.32 g/mol, XLogP of 4.33, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluoro-3-methylanilino)-1-phenylbut-2-en-1-one is sourced from PubChem (CID 5244716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).