(E)-N-(4-acetylphenyl)-3-(5-bromo-2-fluorophenyl)prop-2-enamide

C17H13BrFNO2 — CID 26911342

IUPAC(E)-N-(4-acetylphenyl)-3-(5-bromo-2-fluorophenyl)prop-2-enamide
SMILESCC(=O)c1ccc(NC(=O)/C=C/c2cc(Br)ccc2F)cc1
InChIInChI=1S/C17H13BrFNO2/c1-11(21)12-2-6-15(7-3-12)20-17(22)9-4-13-10-14(18)5-8-16(13)19/h2-10H,1H3,(H,20,22)/b9-4+
InChIKeyRGDWLSRUFQBMQH-RUDMXATFSA-N
MW362.20 g/mol
LogP4.44
Rot. Bonds4

About (E)-N-(4-acetylphenyl)-3-(5-bromo-2-fluorophenyl)prop-2-enamide

(E)-N-(4-acetylphenyl)-3-(5-bromo-2-fluorophenyl)prop-2-enamide (PubChem CID 26911342) has the molecular formula C17H13BrFNO2 and a molecular weight of 362.20 g/mol. Its IUPAC name is (E)-N-(4-acetylphenyl)-3-(5-bromo-2-fluorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(4-acetylphenyl)-3-(5-bromo-2-fluorophenyl)prop-2-enamide
PubChem CID26911342
Molecular FormulaC17H13BrFNO2
Molecular Weight362.20 g/mol
Exact Mass361.01
IUPAC Name(E)-N-(4-acetylphenyl)-3-(5-bromo-2-fluorophenyl)prop-2-enamide
SMILESCC(=O)c1ccc(NC(=O)/C=C/c2cc(Br)ccc2F)cc1
InChIInChI=1S/C17H13BrFNO2/c1-11(21)12-2-6-15(7-3-12)20-17(22)9-4-13-10-14(18)5-8-16(13)19/h2-10H,1H3,(H,20,22)/b9-4+
InChIKeyRGDWLSRUFQBMQH-RUDMXATFSA-N
XLogP4.44
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.20
LogP ≤ 54.44
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

4-[[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]amino]-N,N-diethylbenzamide
CID 8503764
(E)-3-(5-bromo-2-fluorophenyl)-N-(2,4,6-trimethylphenyl)prop-2-enamide
CID 8759989
(E)-N-(4-acetyl-1,3-thiazol-2-yl)-3-(5-bromo-2-fluorophenyl)prop-2-enamide
CID 26469398
(E)-3-(5-bromo-2-fluorophenyl)-N-tert-butylprop-2-enamide
CID 8779992
4-[[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]amino]-N,3-dimethylbenzamide
CID 55705237
(E)-3-(5-bromo-2-fluorophenyl)-N-(4-methyl-1H-pyrazol-5-yl)prop-2-enamide
CID 115629944
(E)-3-(5-bromo-2-fluorophenyl)-N-(2-methoxyethyl)prop-2-enamide
CID 30281164
N-(4-acetamidophenyl)-3-(2-fluorophenyl)prop-2-enamide
CID 3454978
(E)-3-(5-bromo-2-fluorophenyl)-N-(1-hydroxy-2-methylpropan-2-yl)prop-2-enamide
CID 43500806
3-(5-bromo-2-fluorophenyl)-N-butan-2-ylprop-2-enamide
CID 73010614
N-(3-acetylphenyl)-3-(4-bromophenyl)prop-2-enamide
CID 896669
3-(5-bromo-2-fluorophenyl)-N-[(E)-hydrazinylidenemethyl]prop-2-enamide
CID 137156597

Frequently Asked Questions

What is the IUPAC name of (E)-N-(4-acetylphenyl)-3-(5-bromo-2-fluorophenyl)prop-2-enamide?
The IUPAC name of (E)-N-(4-acetylphenyl)-3-(5-bromo-2-fluorophenyl)prop-2-enamide (CID 26911342) is (E)-N-(4-acetylphenyl)-3-(5-bromo-2-fluorophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(4-acetylphenyl)-3-(5-bromo-2-fluorophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(4-acetylphenyl)-3-(5-bromo-2-fluorophenyl)prop-2-enamide is CC(=O)c1ccc(NC(=O)/C=C/c2cc(Br)ccc2F)cc1.
What is the InChIKey of (E)-N-(4-acetylphenyl)-3-(5-bromo-2-fluorophenyl)prop-2-enamide?
The InChIKey is RGDWLSRUFQBMQH-RUDMXATFSA-N. The full InChI is InChI=1S/C17H13BrFNO2/c1-11(21)12-2-6-15(7-3-12)20-17(22)9-4-13-10-14(18)5-8-16(13)19/h2-10H,1H3,(H,20,22)/b9-4+.
What are the key properties of (E)-N-(4-acetylphenyl)-3-(5-bromo-2-fluorophenyl)prop-2-enamide?
(E)-N-(4-acetylphenyl)-3-(5-bromo-2-fluorophenyl)prop-2-enamide has a molecular weight of 362.20 g/mol, XLogP of 4.44, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(4-acetylphenyl)-3-(5-bromo-2-fluorophenyl)prop-2-enamide is sourced from PubChem (CID 26911342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).