(E)-3-(5-bromo-2-fluorophenyl)-2-cyano-N-(4-fluorophenyl)prop-2-enamide

C16H9BrF2N2O — CID 7948177

IUPAC(E)-3-(5-bromo-2-fluorophenyl)-2-cyano-N-(4-fluorophenyl)prop-2-enamide
SMILESN#C/C(=C\c1cc(Br)ccc1F)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C16H9BrF2N2O/c17-12-1-6-15(19)10(8-12)7-11(9-20)16(22)21-14-4-2-13(18)3-5-14/h1-8H,(H,21,22)/b11-7+
InChIKeyREOKPHBHVJJDND-YRNVUSSQSA-N
MW363.16 g/mol
LogP4.27
Rot. Bonds3

About (E)-3-(5-bromo-2-fluorophenyl)-2-cyano-N-(4-fluorophenyl)prop-2-enamide

(E)-3-(5-bromo-2-fluorophenyl)-2-cyano-N-(4-fluorophenyl)prop-2-enamide (PubChem CID 7948177) has the molecular formula C16H9BrF2N2O and a molecular weight of 363.16 g/mol. Its IUPAC name is (E)-3-(5-bromo-2-fluorophenyl)-2-cyano-N-(4-fluorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(5-bromo-2-fluorophenyl)-2-cyano-N-(4-fluorophenyl)prop-2-enamide
PubChem CID7948177
Molecular FormulaC16H9BrF2N2O
Molecular Weight363.16 g/mol
Exact Mass361.99
IUPAC Name(E)-3-(5-bromo-2-fluorophenyl)-2-cyano-N-(4-fluorophenyl)prop-2-enamide
SMILESN#C/C(=C\c1cc(Br)ccc1F)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C16H9BrF2N2O/c17-12-1-6-15(19)10(8-12)7-11(9-20)16(22)21-14-4-2-13(18)3-5-14/h1-8H,(H,21,22)/b11-7+
InChIKeyREOKPHBHVJJDND-YRNVUSSQSA-N
XLogP4.27
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.16
LogP ≤ 54.27
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-(5-bromo-2-prop-2-enoxyphenyl)-2-cyano-N-(4-fluorophenyl)prop-2-enamide
CID 2350414
(E)-3-[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]-2-cyano-N-(4-fluorophenyl)prop-2-enamide
CID 124540867
(E)-2-cyano-3-(3,5-dibromo-2-ethoxyphenyl)-N-(4-fluorophenyl)prop-2-enamide
CID 126053246
(Z)-N-(3-bromophenyl)-2-cyano-3-(2-fluorophenyl)prop-2-enamide
CID 878957
(E)-3-(2-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(4-fluorophenyl)prop-2-enamide
CID 7909185
(Z)-N-(4-bromophenyl)-2-cyano-3-(2,4-difluoroanilino)prop-2-enamide
CID 108815992
(Z)-3-(4-bromophenyl)-N-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 1251627
(Z)-3-[(5-bromo-2-pyridinyl)amino]-2-cyano-N-(4-fluorophenyl)prop-2-enamide
CID 108852096
2-cyano-3-(2-fluorophenyl)-N-(4-hydroxyphenyl)prop-2-enamide
CID 4517104
(E)-2-cyano-3-[3,5-dibromo-2-[(3-chlorophenyl)methoxy]phenyl]-N-(4-fluorophenyl)prop-2-enamide
CID 126061782
(Z)-2-cyano-3-(2,5-difluorophenyl)-N-prop-2-enylprop-2-enamide
CID 51117477
(E)-2-cyano-3-[3,5-dibromo-2-[(4-fluorophenyl)methoxy]phenyl]-N-phenylprop-2-enamide
CID 126055107

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-bromo-2-fluorophenyl)-2-cyano-N-(4-fluorophenyl)prop-2-enamide?
The IUPAC name of (E)-3-(5-bromo-2-fluorophenyl)-2-cyano-N-(4-fluorophenyl)prop-2-enamide (CID 7948177) is (E)-3-(5-bromo-2-fluorophenyl)-2-cyano-N-(4-fluorophenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(5-bromo-2-fluorophenyl)-2-cyano-N-(4-fluorophenyl)prop-2-enamide?
The canonical SMILES for (E)-3-(5-bromo-2-fluorophenyl)-2-cyano-N-(4-fluorophenyl)prop-2-enamide is N#C/C(=C\c1cc(Br)ccc1F)C(=O)Nc1ccc(F)cc1.
What is the InChIKey of (E)-3-(5-bromo-2-fluorophenyl)-2-cyano-N-(4-fluorophenyl)prop-2-enamide?
The InChIKey is REOKPHBHVJJDND-YRNVUSSQSA-N. The full InChI is InChI=1S/C16H9BrF2N2O/c17-12-1-6-15(19)10(8-12)7-11(9-20)16(22)21-14-4-2-13(18)3-5-14/h1-8H,(H,21,22)/b11-7+.
What are the key properties of (E)-3-(5-bromo-2-fluorophenyl)-2-cyano-N-(4-fluorophenyl)prop-2-enamide?
(E)-3-(5-bromo-2-fluorophenyl)-2-cyano-N-(4-fluorophenyl)prop-2-enamide has a molecular weight of 363.16 g/mol, XLogP of 4.27, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-bromo-2-fluorophenyl)-2-cyano-N-(4-fluorophenyl)prop-2-enamide is sourced from PubChem (CID 7948177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).