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

C15H10BrF2NO — CID 887227

IUPAC1-(4-bromophenyl)-3-(3,4-difluoroanilino)prop-2-en-1-one
SMILESO=C(C=CNc1ccc(F)c(F)c1)c1ccc(Br)cc1
InChIInChI=1S/C15H10BrF2NO/c16-11-3-1-10(2-4-11)15(20)7-8-19-12-5-6-13(17)14(18)9-12/h1-9,19H
InChIKeyQJAGMGHYXRMHDQ-UHFFFAOYSA-N
MW338.15 g/mol
LogP4.54
Rot. Bonds4

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

1-(4-bromophenyl)-3-(3,4-difluoroanilino)prop-2-en-1-one (PubChem CID 887227) has the molecular formula C15H10BrF2NO and a molecular weight of 338.15 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-(3,4-difluoroanilino)prop-2-en-1-one.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-(3,4-difluoroanilino)prop-2-en-1-one
PubChem CID887227
Molecular FormulaC15H10BrF2NO
Molecular Weight338.15 g/mol
Exact Mass336.99
IUPAC Name1-(4-bromophenyl)-3-(3,4-difluoroanilino)prop-2-en-1-one
SMILESO=C(C=CNc1ccc(F)c(F)c1)c1ccc(Br)cc1
InChIInChI=1S/C15H10BrF2NO/c16-11-3-1-10(2-4-11)15(20)7-8-19-12-5-6-13(17)14(18)9-12/h1-9,19H
InChIKeyQJAGMGHYXRMHDQ-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

3-(3,4-difluoroanilino)-1-(4-methylphenyl)prop-2-en-1-one
CID 171146601
(E)-3-(3,4-difluoroanilino)-1-(4-ethoxyphenyl)prop-2-en-1-one
CID 46858600
(E)-3-(3,4-difluoroanilino)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 51045827
(E)-3-(4-bromoanilino)-1-phenylprop-2-en-1-one
CID 2244710
(Z)-1-(4-bromophenyl)-3-[4-(trifluoromethyl)anilino]prop-2-en-1-one
CID 18530697
1-(4-bromophenyl)-3-(2,4-difluoroanilino)prop-2-en-1-one
CID 818382
(E)-1-(4-bromophenyl)-3-(4-propan-2-ylanilino)prop-2-en-1-one
CID 51042955
(E)-3-(3-chloro-4-fluoroanilino)-1-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 46858517
1-(4-ethylphenyl)-3-(4-fluoro-3-methylanilino)prop-2-en-1-one
CID 3564341
ethyl 4-[[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]amino]benzoate
CID 2189654
(Z)-3-(3,4-difluoroanilino)prop-2-enimidamide
CID 142372312
(E)-1-(4-chlorophenyl)-3-(4-methylanilino)prop-2-en-1-one
CID 2290968

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-3-(3,4-difluoroanilino)prop-2-en-1-one?
The IUPAC name of 1-(4-bromophenyl)-3-(3,4-difluoroanilino)prop-2-en-1-one (CID 887227) is 1-(4-bromophenyl)-3-(3,4-difluoroanilino)prop-2-en-1-one.
What is the SMILES notation for 1-(4-bromophenyl)-3-(3,4-difluoroanilino)prop-2-en-1-one?
The canonical SMILES for 1-(4-bromophenyl)-3-(3,4-difluoroanilino)prop-2-en-1-one is O=C(C=CNc1ccc(F)c(F)c1)c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-3-(3,4-difluoroanilino)prop-2-en-1-one?
The InChIKey is QJAGMGHYXRMHDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrF2NO/c16-11-3-1-10(2-4-11)15(20)7-8-19-12-5-6-13(17)14(18)9-12/h1-9,19H.
What are the key properties of 1-(4-bromophenyl)-3-(3,4-difluoroanilino)prop-2-en-1-one?
1-(4-bromophenyl)-3-(3,4-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-(3,4-difluoroanilino)prop-2-en-1-one is sourced from PubChem (CID 887227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).