(E)-3-(3-bromo-4-fluorophenyl)-N-(2-chlorophenyl)-2-cyanoprop-2-enamide

C16H9BrClFN2O — CID 7967210

IUPAC(E)-3-(3-bromo-4-fluorophenyl)-N-(2-chlorophenyl)-2-cyanoprop-2-enamide
SMILESN#C/C(=C\c1ccc(F)c(Br)c1)C(=O)Nc1ccccc1Cl
InChIInChI=1S/C16H9BrClFN2O/c17-12-8-10(5-6-14(12)19)7-11(9-20)16(22)21-15-4-2-1-3-13(15)18/h1-8H,(H,21,22)/b11-7+
InChIKeyBBDVTXIOAJNFHG-YRNVUSSQSA-N
MW379.62 g/mol
LogP4.79
Rot. Bonds3

About (E)-3-(3-bromo-4-fluorophenyl)-N-(2-chlorophenyl)-2-cyanoprop-2-enamide

(E)-3-(3-bromo-4-fluorophenyl)-N-(2-chlorophenyl)-2-cyanoprop-2-enamide (PubChem CID 7967210) has the molecular formula C16H9BrClFN2O and a molecular weight of 379.62 g/mol. Its IUPAC name is (E)-3-(3-bromo-4-fluorophenyl)-N-(2-chlorophenyl)-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-bromo-4-fluorophenyl)-N-(2-chlorophenyl)-2-cyanoprop-2-enamide
PubChem CID7967210
Molecular FormulaC16H9BrClFN2O
Molecular Weight379.62 g/mol
Exact Mass377.96
IUPAC Name(E)-3-(3-bromo-4-fluorophenyl)-N-(2-chlorophenyl)-2-cyanoprop-2-enamide
SMILESN#C/C(=C\c1ccc(F)c(Br)c1)C(=O)Nc1ccccc1Cl
InChIInChI=1S/C16H9BrClFN2O/c17-12-8-10(5-6-14(12)19)7-11(9-20)16(22)21-15-4-2-1-3-13(15)18/h1-8H,(H,21,22)/b11-7+
InChIKeyBBDVTXIOAJNFHG-YRNVUSSQSA-N
XLogP4.79
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.62
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

(E)-3-[3-bromo-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-N-(2-chlorophenyl)-2-cyanoprop-2-enamide
CID 126383035
(E)-N-(2-chlorophenyl)-2-cyano-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide
CID 9333975
2-cyano-3-(3,4-dichlorophenyl)-N-(2-fluorophenyl)prop-2-enamide
CID 78575259
3-(4-acetamidophenyl)-N-(2-chlorophenyl)-2-cyanoprop-2-enamide
CID 5241148
N-(2-chlorophenyl)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 4083791
(E)-N-benzyl-3-(3-bromo-4-fluorophenyl)-2-cyanoprop-2-enamide
CID 7515560
(E)-N-(2-chlorophenyl)-2-cyano-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide
CID 24542423
(Z)-N-(2-chlorophenyl)-2-cyano-3-(2,3,4-trifluoroanilino)prop-2-enamide
CID 108824561
2-cyano-N-(2,5-dichlorophenyl)-3-[4-(N-phenylanilino)phenyl]prop-2-enamide
CID 3314211
3-(3-bromo-4-methoxyphenyl)-2-cyano-N-(2-methoxyphenyl)prop-2-enamide
CID 3561943
(E)-N-(2-chlorophenyl)-2-cyano-3-(4-prop-2-ynoxyphenyl)prop-2-enamide
CID 99905060
(Z)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-N-(2-chlorophenyl)-2-cyanoprop-2-enamide
CID 98098400

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-bromo-4-fluorophenyl)-N-(2-chlorophenyl)-2-cyanoprop-2-enamide?
The IUPAC name of (E)-3-(3-bromo-4-fluorophenyl)-N-(2-chlorophenyl)-2-cyanoprop-2-enamide (CID 7967210) is (E)-3-(3-bromo-4-fluorophenyl)-N-(2-chlorophenyl)-2-cyanoprop-2-enamide.
What is the SMILES notation for (E)-3-(3-bromo-4-fluorophenyl)-N-(2-chlorophenyl)-2-cyanoprop-2-enamide?
The canonical SMILES for (E)-3-(3-bromo-4-fluorophenyl)-N-(2-chlorophenyl)-2-cyanoprop-2-enamide is N#C/C(=C\c1ccc(F)c(Br)c1)C(=O)Nc1ccccc1Cl.
What is the InChIKey of (E)-3-(3-bromo-4-fluorophenyl)-N-(2-chlorophenyl)-2-cyanoprop-2-enamide?
The InChIKey is BBDVTXIOAJNFHG-YRNVUSSQSA-N. The full InChI is InChI=1S/C16H9BrClFN2O/c17-12-8-10(5-6-14(12)19)7-11(9-20)16(22)21-15-4-2-1-3-13(15)18/h1-8H,(H,21,22)/b11-7+.
What are the key properties of (E)-3-(3-bromo-4-fluorophenyl)-N-(2-chlorophenyl)-2-cyanoprop-2-enamide?
(E)-3-(3-bromo-4-fluorophenyl)-N-(2-chlorophenyl)-2-cyanoprop-2-enamide has a molecular weight of 379.62 g/mol, XLogP of 4.79, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-bromo-4-fluorophenyl)-N-(2-chlorophenyl)-2-cyanoprop-2-enamide is sourced from PubChem (CID 7967210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).