4-[[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]amino]-N,3-dimethylbenzamide

C18H16BrFN2O2 — CID 55705237

IUPAC4-[[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]amino]-N,3-dimethylbenzamide
SMILESCNC(=O)c1ccc(NC(=O)/C=C/c2cc(Br)ccc2F)c(C)c1
InChIInChI=1S/C18H16BrFN2O2/c1-11-9-13(18(24)21-2)3-7-16(11)22-17(23)8-4-12-10-14(19)5-6-15(12)20/h3-10H,1-2H3,(H,21,24)(H,22,23)/b8-4+
InChIKeyPWYIJUYOHUIAPK-XBXARRHUSA-N
MW391.24 g/mol
LogP3.91
Rot. Bonds4

About 4-[[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]amino]-N,3-dimethylbenzamide

4-[[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]amino]-N,3-dimethylbenzamide (PubChem CID 55705237) has the molecular formula C18H16BrFN2O2 and a molecular weight of 391.24 g/mol. Its IUPAC name is 4-[[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]amino]-N,3-dimethylbenzamide.

Molecular Properties

Compound Name4-[[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]amino]-N,3-dimethylbenzamide
PubChem CID55705237
Molecular FormulaC18H16BrFN2O2
Molecular Weight391.24 g/mol
Exact Mass390.04
IUPAC Name4-[[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]amino]-N,3-dimethylbenzamide
SMILESCNC(=O)c1ccc(NC(=O)/C=C/c2cc(Br)ccc2F)c(C)c1
InChIInChI=1S/C18H16BrFN2O2/c1-11-9-13(18(24)21-2)3-7-16(11)22-17(23)8-4-12-10-14(19)5-6-15(12)20/h3-10H,1-2H3,(H,21,24)(H,22,23)/b8-4+
InChIKeyPWYIJUYOHUIAPK-XBXARRHUSA-N
XLogP3.91
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.24
LogP ≤ 53.91
H-Bond Donors ≤ 52
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-(5-bromo-2-fluorophenyl)-N-(2,4,6-trimethylphenyl)prop-2-enamide
CID 8759989
(E)-N-(4-acetylphenyl)-3-(5-bromo-2-fluorophenyl)prop-2-enamide
CID 26911342
(E)-N-(4-bromo-2-methylphenyl)-3-(2,4-dichlorophenyl)prop-2-enamide
CID 1325728
(E)-3-(5-bromo-2-fluorophenyl)-N-(4-methyl-1H-pyrazol-5-yl)prop-2-enamide
CID 115629944
4-[[[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]-methylamino]methyl]-N-methylbenzamide
CID 8966677
3-(5-bromo-2-fluorophenyl)-N-[4-fluoro-2-(methylsulfonylmethyl)phenyl]prop-2-enamide
CID 71851609
(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,N-diethylbenzamide
CID 8503764
(E)-N-(4-bromo-2-methylphenyl)-3-(3,5-dichloro-2-methoxyphenyl)prop-2-enamide
CID 1397404
(E)-3-(5-bromo-2-fluorophenyl)-N-(2-methoxyethyl)prop-2-enamide
CID 30281164
N-(4-bromo-2-fluorophenyl)-3-(5-bromo-2-methoxyphenyl)prop-2-enamide
CID 3990613
[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate
CID 46623560

Frequently Asked Questions

What is the IUPAC name of 4-[[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]amino]-N,3-dimethylbenzamide?
The IUPAC name of 4-[[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]amino]-N,3-dimethylbenzamide (CID 55705237) is 4-[[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]amino]-N,3-dimethylbenzamide.
What is the SMILES notation for 4-[[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]amino]-N,3-dimethylbenzamide?
The canonical SMILES for 4-[[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]amino]-N,3-dimethylbenzamide is CNC(=O)c1ccc(NC(=O)/C=C/c2cc(Br)ccc2F)c(C)c1.
What is the InChIKey of 4-[[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]amino]-N,3-dimethylbenzamide?
The InChIKey is PWYIJUYOHUIAPK-XBXARRHUSA-N. The full InChI is InChI=1S/C18H16BrFN2O2/c1-11-9-13(18(24)21-2)3-7-16(11)22-17(23)8-4-12-10-14(19)5-6-15(12)20/h3-10H,1-2H3,(H,21,24)(H,22,23)/b8-4+.
What are the key properties of 4-[[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]amino]-N,3-dimethylbenzamide?
4-[[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]amino]-N,3-dimethylbenzamide has a molecular weight of 391.24 g/mol, XLogP of 3.91, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]amino]-N,3-dimethylbenzamide is sourced from PubChem (CID 55705237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).