3-(4-fluoro-3-methylanilino)-1-(4-methylphenyl)but-2-en-1-one

C18H18FNO — CID 2951689

IUPAC3-(4-fluoro-3-methylanilino)-1-(4-methylphenyl)but-2-en-1-one
SMILESCC(=CC(=O)c1ccc(C)cc1)Nc1ccc(F)c(C)c1
InChIInChI=1S/C18H18FNO/c1-12-4-6-15(7-5-12)18(21)11-14(3)20-16-8-9-17(19)13(2)10-16/h4-11,20H,1-3H3
InChIKeyRVZAURRTHVAXHS-UHFFFAOYSA-N
MW283.35 g/mol
LogP4.64
Rot. Bonds4

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

3-(4-fluoro-3-methylanilino)-1-(4-methylphenyl)but-2-en-1-one (PubChem CID 2951689) has the molecular formula C18H18FNO and a molecular weight of 283.35 g/mol. Its IUPAC name is 3-(4-fluoro-3-methylanilino)-1-(4-methylphenyl)but-2-en-1-one.

Molecular Properties

Compound Name3-(4-fluoro-3-methylanilino)-1-(4-methylphenyl)but-2-en-1-one
PubChem CID2951689
Molecular FormulaC18H18FNO
Molecular Weight283.35 g/mol
Exact Mass283.14
IUPAC Name3-(4-fluoro-3-methylanilino)-1-(4-methylphenyl)but-2-en-1-one
SMILESCC(=CC(=O)c1ccc(C)cc1)Nc1ccc(F)c(C)c1
InChIInChI=1S/C18H18FNO/c1-12-4-6-15(7-5-12)18(21)11-14(3)20-16-8-9-17(19)13(2)10-16/h4-11,20H,1-3H3
InChIKeyRVZAURRTHVAXHS-UHFFFAOYSA-N
XLogP4.64
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 54.64
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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Related Compounds

(E)-3-(4-fluoro-3-methylanilino)-1-phenylbut-2-en-1-one
CID 6311790
3-(4-fluoro-3-methylanilino)-1-phenylbut-2-en-1-one
CID 5244716
(E)-3-(3-methylanilino)-1-(4-methylphenyl)but-2-en-1-one
CID 39346765
3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-(4-methylphenyl)but-2-en-1-one
CID 23879735
1-(4-fluorophenyl)-3-(4-iodoanilino)but-2-en-1-one
CID 1100946
(E)-1-(4-chlorophenyl)-3-(2,5-dimethylanilino)but-2-en-1-one
CID 39346936
4-fluoro-3-methyl-N-[(2E)-penta-2,4-dien-2-yl]aniline
CID 143736258
1-(4-fluoro-3-methylphenyl)-3-(4-methylphenyl)thiourea
CID 53488583
N-(4-fluoro-3-methylphenyl)-2-oxoacetamide
CID 115165884
(E)-3-(2-bromo-4-chloroanilino)-1-(4-methylphenyl)but-2-en-1-one
CID 39346824
4-fluoro-3-methyl-N-prop-1-en-2-ylaniline
CID 142248112
3-(3,4-dichloroanilino)-1-phenylbut-2-en-1-one
CID 867749

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluoro-3-methylanilino)-1-(4-methylphenyl)but-2-en-1-one?
The IUPAC name of 3-(4-fluoro-3-methylanilino)-1-(4-methylphenyl)but-2-en-1-one (CID 2951689) is 3-(4-fluoro-3-methylanilino)-1-(4-methylphenyl)but-2-en-1-one.
What is the SMILES notation for 3-(4-fluoro-3-methylanilino)-1-(4-methylphenyl)but-2-en-1-one?
The canonical SMILES for 3-(4-fluoro-3-methylanilino)-1-(4-methylphenyl)but-2-en-1-one is CC(=CC(=O)c1ccc(C)cc1)Nc1ccc(F)c(C)c1.
What is the InChIKey of 3-(4-fluoro-3-methylanilino)-1-(4-methylphenyl)but-2-en-1-one?
The InChIKey is RVZAURRTHVAXHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FNO/c1-12-4-6-15(7-5-12)18(21)11-14(3)20-16-8-9-17(19)13(2)10-16/h4-11,20H,1-3H3.
What are the key properties of 3-(4-fluoro-3-methylanilino)-1-(4-methylphenyl)but-2-en-1-one?
3-(4-fluoro-3-methylanilino)-1-(4-methylphenyl)but-2-en-1-one has a molecular weight of 283.35 g/mol, XLogP of 4.64, 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-(4-methylphenyl)but-2-en-1-one is sourced from PubChem (CID 2951689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).