(Z)-N-(4-bromophenyl)-2-cyano-3-(3-fluoroanilino)prop-2-enamide

C16H11BrFN3O — CID 108815952

IUPAC(Z)-N-(4-bromophenyl)-2-cyano-3-(3-fluoroanilino)prop-2-enamide
SMILESN#C/C(=C/Nc1cccc(F)c1)C(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C16H11BrFN3O/c17-12-4-6-14(7-5-12)21-16(22)11(9-19)10-20-15-3-1-2-13(18)8-15/h1-8,10,20H,(H,21,22)/b11-10-
InChIKeyFAHJUSIMVGQEAJ-KHPPLWFESA-N
MW360.19 g/mol
LogP4.05
Rot. Bonds4

About (Z)-N-(4-bromophenyl)-2-cyano-3-(3-fluoroanilino)prop-2-enamide

(Z)-N-(4-bromophenyl)-2-cyano-3-(3-fluoroanilino)prop-2-enamide (PubChem CID 108815952) has the molecular formula C16H11BrFN3O and a molecular weight of 360.19 g/mol. Its IUPAC name is (Z)-N-(4-bromophenyl)-2-cyano-3-(3-fluoroanilino)prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-(4-bromophenyl)-2-cyano-3-(3-fluoroanilino)prop-2-enamide
PubChem CID108815952
Molecular FormulaC16H11BrFN3O
Molecular Weight360.19 g/mol
Exact Mass359.01
IUPAC Name(Z)-N-(4-bromophenyl)-2-cyano-3-(3-fluoroanilino)prop-2-enamide
SMILESN#C/C(=C/Nc1cccc(F)c1)C(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C16H11BrFN3O/c17-12-4-6-14(7-5-12)21-16(22)11(9-19)10-20-15-3-1-2-13(18)8-15/h1-8,10,20H,(H,21,22)/b11-10-
InChIKeyFAHJUSIMVGQEAJ-KHPPLWFESA-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)-N-(4-acetamidophenyl)-2-cyano-3-(3-fluoroanilino)prop-2-enamide
CID 108818841
(Z)-2-cyano-3-(3-fluoroanilino)-N-(4-phenoxyphenyl)prop-2-enamide
CID 108849791
(Z)-N-(4-bromophenyl)-2-cyano-3-(2,4-difluoroanilino)prop-2-enamide
CID 108815992
(Z)-3-(4-bromoanilino)-2-cyano-N-(3-methylphenyl)prop-2-enamide
CID 108858457
(Z)-N-(4-bromophenyl)-2-cyano-3-(3-nitroanilino)prop-2-enamide
CID 108815790
(Z)-3-(4-acetamidoanilino)-N-(4-bromophenyl)-2-cyanoprop-2-enamide
CID 108815697
(Z)-3-(4-bromo-3-methylanilino)-N-(4-bromophenyl)-2-cyanoprop-2-enamide
CID 108815980
(Z)-3-anilino-2-cyano-N-(4-fluorophenyl)prop-2-enamide
CID 108851908
(E)-3-(2-bromo-4-fluoroanilino)-2-cyano-N-phenylprop-2-enamide
CID 46920660
(Z)-N-(4-bromophenyl)-3-[(3-bromophenyl)methylamino]-2-cyanoprop-2-enamide
CID 108816011
(Z)-N-tert-butyl-2-cyano-3-(3-fluoroanilino)prop-2-enamide
CID 108837910
[4-[[(Z)-3-(4-bromoanilino)-2-cyano-3-oxoprop-1-enyl]amino]phenyl] thiocyanate
CID 108815890

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(4-bromophenyl)-2-cyano-3-(3-fluoroanilino)prop-2-enamide?
The IUPAC name of (Z)-N-(4-bromophenyl)-2-cyano-3-(3-fluoroanilino)prop-2-enamide (CID 108815952) is (Z)-N-(4-bromophenyl)-2-cyano-3-(3-fluoroanilino)prop-2-enamide.
What is the SMILES notation for (Z)-N-(4-bromophenyl)-2-cyano-3-(3-fluoroanilino)prop-2-enamide?
The canonical SMILES for (Z)-N-(4-bromophenyl)-2-cyano-3-(3-fluoroanilino)prop-2-enamide is N#C/C(=C/Nc1cccc(F)c1)C(=O)Nc1ccc(Br)cc1.
What is the InChIKey of (Z)-N-(4-bromophenyl)-2-cyano-3-(3-fluoroanilino)prop-2-enamide?
The InChIKey is FAHJUSIMVGQEAJ-KHPPLWFESA-N. The full InChI is InChI=1S/C16H11BrFN3O/c17-12-4-6-14(7-5-12)21-16(22)11(9-19)10-20-15-3-1-2-13(18)8-15/h1-8,10,20H,(H,21,22)/b11-10-.
What are the key properties of (Z)-N-(4-bromophenyl)-2-cyano-3-(3-fluoroanilino)prop-2-enamide?
(Z)-N-(4-bromophenyl)-2-cyano-3-(3-fluoroanilino)prop-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 (Z)-N-(4-bromophenyl)-2-cyano-3-(3-fluoroanilino)prop-2-enamide is sourced from PubChem (CID 108815952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).