(E)-3-(2,3-dimethylanilino)-1-(4-fluorophenyl)prop-2-en-1-one

C17H16FNO — CID 19581250

IUPAC(E)-3-(2,3-dimethylanilino)-1-(4-fluorophenyl)prop-2-en-1-one
SMILESCc1cccc(N/C=C/C(=O)c2ccc(F)cc2)c1C
InChIInChI=1S/C17H16FNO/c1-12-4-3-5-16(13(12)2)19-11-10-17(20)14-6-8-15(18)9-7-14/h3-11,19H,1-2H3/b11-10+
InChIKeyFOXDWLAEBUNWQJ-ZHACJKMWSA-N
MW269.32 g/mol
LogP4.25
Rot. Bonds4

About (E)-3-(2,3-dimethylanilino)-1-(4-fluorophenyl)prop-2-en-1-one

(E)-3-(2,3-dimethylanilino)-1-(4-fluorophenyl)prop-2-en-1-one (PubChem CID 19581250) has the molecular formula C17H16FNO and a molecular weight of 269.32 g/mol. Its IUPAC name is (E)-3-(2,3-dimethylanilino)-1-(4-fluorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2,3-dimethylanilino)-1-(4-fluorophenyl)prop-2-en-1-one
PubChem CID19581250
Molecular FormulaC17H16FNO
Molecular Weight269.32 g/mol
Exact Mass269.12
IUPAC Name(E)-3-(2,3-dimethylanilino)-1-(4-fluorophenyl)prop-2-en-1-one
SMILESCc1cccc(N/C=C/C(=O)c2ccc(F)cc2)c1C
InChIInChI=1S/C17H16FNO/c1-12-4-3-5-16(13(12)2)19-11-10-17(20)14-6-8-15(18)9-7-14/h3-11,19H,1-2H3/b11-10+
InChIKeyFOXDWLAEBUNWQJ-ZHACJKMWSA-N
XLogP4.25
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 ≤ 54.25
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-(2,3-dimethylanilino)-1-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 46858478
(E)-3-(2,3-dimethylanilino)-1-(furan-2-yl)prop-2-en-1-one
CID 126185496
N-(2,3-dimethylphenyl)-4-fluorobenzamide
CID 795282
1-(4-bromophenyl)-3-(2-methylanilino)prop-2-en-1-one
CID 799106
(Z)-3-(2,4-difluoroanilino)-1-(4-fluorophenyl)prop-2-en-1-one
CID 18527574
N-[4-[[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]amino]phenyl]acetamide
CID 19580690
3-(5-chloro-2-hydroxyanilino)-1-(4-fluorophenyl)prop-2-en-1-one
CID 876362
1-(4-fluorophenyl)-3-(4-iodoanilino)prop-2-en-1-one
CID 171157335
(E)-1-(4-butoxyphenyl)-3-(2-methylanilino)prop-2-en-1-one
CID 51045660
3-(2-methoxyanilino)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 758643
(2,3-dimethylphenyl)-(4-fluorophenyl)methanone
CID 43159951
(Z)-3-(2-benzoyl-5-chloroanilino)-1-(4-fluorophenyl)prop-2-en-1-one
CID 6106521

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,3-dimethylanilino)-1-(4-fluorophenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(2,3-dimethylanilino)-1-(4-fluorophenyl)prop-2-en-1-one (CID 19581250) is (E)-3-(2,3-dimethylanilino)-1-(4-fluorophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2,3-dimethylanilino)-1-(4-fluorophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(2,3-dimethylanilino)-1-(4-fluorophenyl)prop-2-en-1-one is Cc1cccc(N/C=C/C(=O)c2ccc(F)cc2)c1C.
What is the InChIKey of (E)-3-(2,3-dimethylanilino)-1-(4-fluorophenyl)prop-2-en-1-one?
The InChIKey is FOXDWLAEBUNWQJ-ZHACJKMWSA-N. The full InChI is InChI=1S/C17H16FNO/c1-12-4-3-5-16(13(12)2)19-11-10-17(20)14-6-8-15(18)9-7-14/h3-11,19H,1-2H3/b11-10+.
What are the key properties of (E)-3-(2,3-dimethylanilino)-1-(4-fluorophenyl)prop-2-en-1-one?
(E)-3-(2,3-dimethylanilino)-1-(4-fluorophenyl)prop-2-en-1-one has a molecular weight of 269.32 g/mol, XLogP of 4.25, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,3-dimethylanilino)-1-(4-fluorophenyl)prop-2-en-1-one is sourced from PubChem (CID 19581250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).