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

C15H10BrF2NO — CID 2181102

IUPAC(E)-1-(4-bromophenyl)-3-(3,4-difluoroanilino)prop-2-en-1-one
SMILESO=C(/C=C/Nc1ccc(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/b8-7+
InChIKeyQJAGMGHYXRMHDQ-BQYQJAHWSA-N
MW338.15 g/mol
LogP4.54
Rot. Bonds4

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

(E)-1-(4-bromophenyl)-3-(3,4-difluoroanilino)prop-2-en-1-one (PubChem CID 2181102) has the molecular formula C15H10BrF2NO and a molecular weight of 338.15 g/mol. Its IUPAC name is (E)-1-(4-bromophenyl)-3-(3,4-difluoroanilino)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-bromophenyl)-3-(3,4-difluoroanilino)prop-2-en-1-one
PubChem CID2181102
Molecular FormulaC15H10BrF2NO
Molecular Weight338.15 g/mol
Exact Mass336.99
IUPAC Name(E)-1-(4-bromophenyl)-3-(3,4-difluoroanilino)prop-2-en-1-one
SMILESO=C(/C=C/Nc1ccc(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/b8-7+
InChIKeyQJAGMGHYXRMHDQ-BQYQJAHWSA-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-Anilino-1-phenyl-2-propen-1-one
CID 5344884
(E)-1-(4-bromophenyl)-3-[4-(diethylamino)phenyl]prop-2-en-1-one
CID 5379238
1-(4-Bromophenyl)-3-(4-isopropylanilino)-1-propanone
CID 956953
N-(3-bromophenyl)-3-fluorobenzamide
CID 3532749
4-bromo-N-phenylbenzamide
CID 690966
4-[3-(4-Bromo-phenyl)-3-oxo-propenylamino]-benzenesulfonamide
CID 2185394
N-(3-bromophenyl)-4-(4-fluorophenyl)-4-oxobutanamide
CID 2354547
1-(4-Bromophenyl)-3-(2,4-difluoroanilino)-2-propen-1-one
CID 1713089
3-[(4-Acetylphenyl)amino]-1-(4-bromophenyl)-2-propen-1-one
CID 2063725
N-(4-{[3-(4-bromophenyl)-3-oxo-1-propen-1-yl]amino}phenyl)acetamide
CID 2267567
3-[(4-Bromo-3-methylphenyl)amino]-1-phenyl-2-propen-1-one
CID 2267831
(2E)-3-[(3-bromo-4-methylphenyl)amino]-1-phenylprop-2-en-1-one
CID 2290474

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-bromophenyl)-3-(3,4-difluoroanilino)prop-2-en-1-one?
The IUPAC name of (E)-1-(4-bromophenyl)-3-(3,4-difluoroanilino)prop-2-en-1-one (CID 2181102) is (E)-1-(4-bromophenyl)-3-(3,4-difluoroanilino)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-bromophenyl)-3-(3,4-difluoroanilino)prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-bromophenyl)-3-(3,4-difluoroanilino)prop-2-en-1-one is O=C(/C=C/Nc1ccc(F)c(F)c1)c1ccc(Br)cc1.
What is the InChIKey of (E)-1-(4-bromophenyl)-3-(3,4-difluoroanilino)prop-2-en-1-one?
The InChIKey is QJAGMGHYXRMHDQ-BQYQJAHWSA-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/b8-7+.
What are the key properties of (E)-1-(4-bromophenyl)-3-(3,4-difluoroanilino)prop-2-en-1-one?
(E)-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 (E)-1-(4-bromophenyl)-3-(3,4-difluoroanilino)prop-2-en-1-one is sourced from PubChem (CID 2181102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).