1-(4-bromophenyl)-3-(2,4-difluoroanilino)prop-2-en-1-one

C15H10BrF2NO — CID 818382

IUPAC1-(4-bromophenyl)-3-(2,4-difluoroanilino)prop-2-en-1-one
SMILESO=C(C=CNc1ccc(F)cc1F)c1ccc(Br)cc1
InChIInChI=1S/C15H10BrF2NO/c16-11-3-1-10(2-4-11)15(20)7-8-19-14-6-5-12(17)9-13(14)18/h1-9,19H
InChIKeyOPWSADIIAMDFOZ-UHFFFAOYSA-N
MW338.15 g/mol
LogP4.54
Rot. Bonds4

About 1-(4-bromophenyl)-3-(2,4-difluoroanilino)prop-2-en-1-one

1-(4-bromophenyl)-3-(2,4-difluoroanilino)prop-2-en-1-one (PubChem CID 818382) has the molecular formula C15H10BrF2NO and a molecular weight of 338.15 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-(2,4-difluoroanilino)prop-2-en-1-one.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-(2,4-difluoroanilino)prop-2-en-1-one
PubChem CID818382
Molecular FormulaC15H10BrF2NO
Molecular Weight338.15 g/mol
Exact Mass336.99
IUPAC Name1-(4-bromophenyl)-3-(2,4-difluoroanilino)prop-2-en-1-one
SMILESO=C(C=CNc1ccc(F)cc1F)c1ccc(Br)cc1
InChIInChI=1S/C15H10BrF2NO/c16-11-3-1-10(2-4-11)15(20)7-8-19-14-6-5-12(17)9-13(14)18/h1-9,19H
InChIKeyOPWSADIIAMDFOZ-UHFFFAOYSA-N
XLogP4.54
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.15
LogP ≤ 54.54
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

(Z)-3-(2,4-difluoroanilino)-1-(4-fluorophenyl)prop-2-en-1-one
CID 18527574
3-(4-bromo-2-fluoroanilino)-1-(4-ethylphenyl)prop-2-en-1-one
CID 4012700
(E)-3-(4-bromo-2-fluoroanilino)-1-(3,4-dimethylphenyl)prop-2-en-1-one
CID 51045921
3-(4-bromo-2-fluoroanilino)-1-(4-propan-2-yloxyphenyl)prop-2-en-1-one
CID 4045664
1-(4-bromophenyl)-3-(3,4-difluoroanilino)prop-2-en-1-one
CID 887227
(E)-3-(2,4-difluoroanilino)-1-(3-methoxyphenyl)prop-2-en-1-one
CID 2179083
3-(2,4-difluoroanilino)-1-[3-(difluoromethoxy)phenyl]prop-2-en-1-one
CID 5253519
1-(4-bromophenyl)-3-(2,5-dimethylanilino)prop-2-en-1-one
CID 2917145
(E)-1-(4-bromophenyl)-3-(2-chloroanilino)prop-2-en-1-one
CID 51042951
3-(2-aminoanilino)-1-(4-bromophenyl)prop-2-en-1-one
CID 171157320
1-(4-bromophenyl)-3-(2-methylanilino)prop-2-en-1-one
CID 799106
3-(5-chloro-2-hydroxyanilino)-1-(4-fluorophenyl)prop-2-en-1-one
CID 876362

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-3-(2,4-difluoroanilino)prop-2-en-1-one?
The IUPAC name of 1-(4-bromophenyl)-3-(2,4-difluoroanilino)prop-2-en-1-one (CID 818382) is 1-(4-bromophenyl)-3-(2,4-difluoroanilino)prop-2-en-1-one.
What is the SMILES notation for 1-(4-bromophenyl)-3-(2,4-difluoroanilino)prop-2-en-1-one?
The canonical SMILES for 1-(4-bromophenyl)-3-(2,4-difluoroanilino)prop-2-en-1-one is O=C(C=CNc1ccc(F)cc1F)c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-3-(2,4-difluoroanilino)prop-2-en-1-one?
The InChIKey is OPWSADIIAMDFOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrF2NO/c16-11-3-1-10(2-4-11)15(20)7-8-19-14-6-5-12(17)9-13(14)18/h1-9,19H.
What are the key properties of 1-(4-bromophenyl)-3-(2,4-difluoroanilino)prop-2-en-1-one?
1-(4-bromophenyl)-3-(2,4-difluoroanilino)prop-2-en-1-one has a molecular weight of 338.15 g/mol, XLogP of 4.54, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-(2,4-difluoroanilino)prop-2-en-1-one is sourced from PubChem (CID 818382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).