(E)-3-(2-bromo-4-fluoroanilino)-2-cyano-N-phenylprop-2-enamide

C16H11BrFN3O — CID 46920660

IUPAC(E)-3-(2-bromo-4-fluoroanilino)-2-cyano-N-phenylprop-2-enamide
SMILESN#C/C(=C\Nc1ccc(F)cc1Br)C(=O)Nc1ccccc1
InChIInChI=1S/C16H11BrFN3O/c17-14-8-12(18)6-7-15(14)20-10-11(9-19)16(22)21-13-4-2-1-3-5-13/h1-8,10,20H,(H,21,22)/b11-10+
InChIKeySHNJTXWGXXCSRL-ZHACJKMWSA-N
MW360.19 g/mol
LogP4.05
Rot. Bonds4

About (E)-3-(2-bromo-4-fluoroanilino)-2-cyano-N-phenylprop-2-enamide

(E)-3-(2-bromo-4-fluoroanilino)-2-cyano-N-phenylprop-2-enamide (PubChem CID 46920660) has the molecular formula C16H11BrFN3O and a molecular weight of 360.19 g/mol. Its IUPAC name is (E)-3-(2-bromo-4-fluoroanilino)-2-cyano-N-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-bromo-4-fluoroanilino)-2-cyano-N-phenylprop-2-enamide
PubChem CID46920660
Molecular FormulaC16H11BrFN3O
Molecular Weight360.19 g/mol
Exact Mass359.01
IUPAC Name(E)-3-(2-bromo-4-fluoroanilino)-2-cyano-N-phenylprop-2-enamide
SMILESN#C/C(=C\Nc1ccc(F)cc1Br)C(=O)Nc1ccccc1
InChIInChI=1S/C16H11BrFN3O/c17-14-8-12(18)6-7-15(14)20-10-11(9-19)16(22)21-13-4-2-1-3-5-13/h1-8,10,20H,(H,21,22)/b11-10+
InChIKeySHNJTXWGXXCSRL-ZHACJKMWSA-N
XLogP4.05
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.19
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-anilino-2-cyano-N-(4-fluorophenyl)prop-2-enamide
CID 108851908
(Z)-N-(4-bromophenyl)-2-cyano-3-(2,4-difluoroanilino)prop-2-enamide
CID 108815992
(Z)-2-cyano-3-(2,4-difluoroanilino)-N-(4-fluorophenyl)prop-2-enamide
CID 108852059
(Z)-N-(4-bromophenyl)-2-cyano-3-(3-fluoroanilino)prop-2-enamide
CID 108815952
(Z)-N-(4-acetamidophenyl)-3-(2-bromoanilino)-2-cyanoprop-2-enamide
CID 108818839
(Z)-3-(2-bromoanilino)-N-(3-chlorophenyl)-2-cyanoprop-2-enamide
CID 46920712
(Z)-2-cyano-3-(3-fluoroanilino)-N-(4-phenoxyphenyl)prop-2-enamide
CID 108849791
(Z)-N-(3-chlorophenyl)-2-cyano-3-(2,5-difluoroanilino)prop-2-enamide
CID 108860591
(Z)-N-(4-acetamidophenyl)-2-cyano-3-(3-fluoroanilino)prop-2-enamide
CID 108818841
(Z)-2-cyano-N-(4-fluorophenyl)-3-(2-propan-2-ylanilino)prop-2-enamide
CID 108851777
(Z)-2-cyano-3-(2,4-difluoroanilino)-N-(2-methylphenyl)prop-2-enamide
CID 108821585
(Z)-3-(2-bromo-4-methylanilino)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 108828647

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-bromo-4-fluoroanilino)-2-cyano-N-phenylprop-2-enamide?
The IUPAC name of (E)-3-(2-bromo-4-fluoroanilino)-2-cyano-N-phenylprop-2-enamide (CID 46920660) is (E)-3-(2-bromo-4-fluoroanilino)-2-cyano-N-phenylprop-2-enamide.
What is the SMILES notation for (E)-3-(2-bromo-4-fluoroanilino)-2-cyano-N-phenylprop-2-enamide?
The canonical SMILES for (E)-3-(2-bromo-4-fluoroanilino)-2-cyano-N-phenylprop-2-enamide is N#C/C(=C\Nc1ccc(F)cc1Br)C(=O)Nc1ccccc1.
What is the InChIKey of (E)-3-(2-bromo-4-fluoroanilino)-2-cyano-N-phenylprop-2-enamide?
The InChIKey is SHNJTXWGXXCSRL-ZHACJKMWSA-N. The full InChI is InChI=1S/C16H11BrFN3O/c17-14-8-12(18)6-7-15(14)20-10-11(9-19)16(22)21-13-4-2-1-3-5-13/h1-8,10,20H,(H,21,22)/b11-10+.
What are the key properties of (E)-3-(2-bromo-4-fluoroanilino)-2-cyano-N-phenylprop-2-enamide?
(E)-3-(2-bromo-4-fluoroanilino)-2-cyano-N-phenylprop-2-enamide has a molecular weight of 360.19 g/mol, XLogP of 4.05, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-bromo-4-fluoroanilino)-2-cyano-N-phenylprop-2-enamide is sourced from PubChem (CID 46920660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).