3-(3-bromo-5-fluorophenyl)-3-chloro-2-phenylprop-2-enenitrile

C15H8BrClFN — CID 76922667

IUPAC3-(3-bromo-5-fluorophenyl)-3-chloro-2-phenylprop-2-enenitrile
SMILESN#CC(=C(Cl)c1cc(F)cc(Br)c1)c1ccccc1
InChIInChI=1S/C15H8BrClFN/c16-12-6-11(7-13(18)8-12)15(17)14(9-19)10-4-2-1-3-5-10/h1-8H
InChIKeyPVHLYZBALVNUNF-UHFFFAOYSA-N
MW336.59 g/mol
LogP5.22
Rot. Bonds2

About 3-(3-bromo-5-fluorophenyl)-3-chloro-2-phenylprop-2-enenitrile

3-(3-bromo-5-fluorophenyl)-3-chloro-2-phenylprop-2-enenitrile (PubChem CID 76922667) has the molecular formula C15H8BrClFN and a molecular weight of 336.59 g/mol. Its IUPAC name is 3-(3-bromo-5-fluorophenyl)-3-chloro-2-phenylprop-2-enenitrile.

Molecular Properties

Compound Name3-(3-bromo-5-fluorophenyl)-3-chloro-2-phenylprop-2-enenitrile
PubChem CID76922667
Molecular FormulaC15H8BrClFN
Molecular Weight336.59 g/mol
Exact Mass334.95
IUPAC Name3-(3-bromo-5-fluorophenyl)-3-chloro-2-phenylprop-2-enenitrile
SMILESN#CC(=C(Cl)c1cc(F)cc(Br)c1)c1ccccc1
InChIInChI=1S/C15H8BrClFN/c16-12-6-11(7-13(18)8-12)15(17)14(9-19)10-4-2-1-3-5-10/h1-8H
InChIKeyPVHLYZBALVNUNF-UHFFFAOYSA-N
XLogP5.22
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.59
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-5-fluorophenyl)-3-chloro-2-phenylprop-2-enenitrile?
The IUPAC name of 3-(3-bromo-5-fluorophenyl)-3-chloro-2-phenylprop-2-enenitrile (CID 76922667) is 3-(3-bromo-5-fluorophenyl)-3-chloro-2-phenylprop-2-enenitrile.
What is the SMILES notation for 3-(3-bromo-5-fluorophenyl)-3-chloro-2-phenylprop-2-enenitrile?
The canonical SMILES for 3-(3-bromo-5-fluorophenyl)-3-chloro-2-phenylprop-2-enenitrile is N#CC(=C(Cl)c1cc(F)cc(Br)c1)c1ccccc1.
What is the InChIKey of 3-(3-bromo-5-fluorophenyl)-3-chloro-2-phenylprop-2-enenitrile?
The InChIKey is PVHLYZBALVNUNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8BrClFN/c16-12-6-11(7-13(18)8-12)15(17)14(9-19)10-4-2-1-3-5-10/h1-8H.
What are the key properties of 3-(3-bromo-5-fluorophenyl)-3-chloro-2-phenylprop-2-enenitrile?
3-(3-bromo-5-fluorophenyl)-3-chloro-2-phenylprop-2-enenitrile has a molecular weight of 336.59 g/mol, XLogP of 5.22, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-5-fluorophenyl)-3-chloro-2-phenylprop-2-enenitrile is sourced from PubChem (CID 76922667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).