(E)-3-(5-bromo-2-fluorophenyl)-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylprop-2-enamide

C18H16BrF2NO2 — CID 31917498

IUPAC(E)-3-(5-bromo-2-fluorophenyl)-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylprop-2-enamide
SMILESCOc1ccc(CN(C)C(=O)/C=C/c2cc(Br)ccc2F)cc1F
InChIInChI=1S/C18H16BrF2NO2/c1-22(11-12-3-7-17(24-2)16(21)9-12)18(23)8-4-13-10-14(19)5-6-15(13)20/h3-10H,11H2,1-2H3/b8-4+
InChIKeyTUHXDWLBJBGWHK-XBXARRHUSA-N
MW396.23 g/mol
LogP4.41
Rot. Bonds5

About (E)-3-(5-bromo-2-fluorophenyl)-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylprop-2-enamide

(E)-3-(5-bromo-2-fluorophenyl)-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylprop-2-enamide (PubChem CID 31917498) has the molecular formula C18H16BrF2NO2 and a molecular weight of 396.23 g/mol. Its IUPAC name is (E)-3-(5-bromo-2-fluorophenyl)-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-(5-bromo-2-fluorophenyl)-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylprop-2-enamide
PubChem CID31917498
Molecular FormulaC18H16BrF2NO2
Molecular Weight396.23 g/mol
Exact Mass395.03
IUPAC Name(E)-3-(5-bromo-2-fluorophenyl)-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylprop-2-enamide
SMILESCOc1ccc(CN(C)C(=O)/C=C/c2cc(Br)ccc2F)cc1F
InChIInChI=1S/C18H16BrF2NO2/c1-22(11-12-3-7-17(24-2)16(21)9-12)18(23)8-4-13-10-14(19)5-6-15(13)20/h3-10H,11H2,1-2H3/b8-4+
InChIKeyTUHXDWLBJBGWHK-XBXARRHUSA-N
XLogP4.41
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.23
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-bromo-2-fluorophenyl)-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylprop-2-enamide?
The IUPAC name of (E)-3-(5-bromo-2-fluorophenyl)-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylprop-2-enamide (CID 31917498) is (E)-3-(5-bromo-2-fluorophenyl)-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylprop-2-enamide.
What is the SMILES notation for (E)-3-(5-bromo-2-fluorophenyl)-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylprop-2-enamide?
The canonical SMILES for (E)-3-(5-bromo-2-fluorophenyl)-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylprop-2-enamide is COc1ccc(CN(C)C(=O)/C=C/c2cc(Br)ccc2F)cc1F.
What is the InChIKey of (E)-3-(5-bromo-2-fluorophenyl)-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylprop-2-enamide?
The InChIKey is TUHXDWLBJBGWHK-XBXARRHUSA-N. The full InChI is InChI=1S/C18H16BrF2NO2/c1-22(11-12-3-7-17(24-2)16(21)9-12)18(23)8-4-13-10-14(19)5-6-15(13)20/h3-10H,11H2,1-2H3/b8-4+.
What are the key properties of (E)-3-(5-bromo-2-fluorophenyl)-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylprop-2-enamide?
(E)-3-(5-bromo-2-fluorophenyl)-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylprop-2-enamide has a molecular weight of 396.23 g/mol, XLogP of 4.41, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-bromo-2-fluorophenyl)-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylprop-2-enamide is sourced from PubChem (CID 31917498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).