4-[2-(4-bromo-2-fluorophenyl)ethynyl]-2-fluorobenzonitrile

C15H6BrF2N — CID 22922892

IUPAC4-[2-(4-bromo-2-fluorophenyl)ethynyl]-2-fluorobenzonitrile
SMILESN#Cc1ccc(C#Cc2ccc(Br)cc2F)cc1F
InChIInChI=1S/C15H6BrF2N/c16-13-6-5-11(15(18)8-13)3-1-10-2-4-12(9-19)14(17)7-10/h2,4-8H
InChIKeyFZMGNXMGBWUUGE-UHFFFAOYSA-N
MW318.12 g/mol
LogP4.00
Rot. Bonds

About 4-[2-(4-bromo-2-fluorophenyl)ethynyl]-2-fluorobenzonitrile

4-[2-(4-bromo-2-fluorophenyl)ethynyl]-2-fluorobenzonitrile (PubChem CID 22922892) has the molecular formula C15H6BrF2N and a molecular weight of 318.12 g/mol. Its IUPAC name is 4-[2-(4-bromo-2-fluorophenyl)ethynyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[2-(4-bromo-2-fluorophenyl)ethynyl]-2-fluorobenzonitrile
PubChem CID22922892
Molecular FormulaC15H6BrF2N
Molecular Weight318.12 g/mol
Exact Mass316.97
IUPAC Name4-[2-(4-bromo-2-fluorophenyl)ethynyl]-2-fluorobenzonitrile
SMILESN#Cc1ccc(C#Cc2ccc(Br)cc2F)cc1F
InChIInChI=1S/C15H6BrF2N/c16-13-6-5-11(15(18)8-13)3-1-10-2-4-12(9-19)14(17)7-10/h2,4-8H
InChIKeyFZMGNXMGBWUUGE-UHFFFAOYSA-N
XLogP4.00
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.12
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-bromo-2-fluorophenyl)ethynyl]-2-fluorobenzonitrile?
The IUPAC name of 4-[2-(4-bromo-2-fluorophenyl)ethynyl]-2-fluorobenzonitrile (CID 22922892) is 4-[2-(4-bromo-2-fluorophenyl)ethynyl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[2-(4-bromo-2-fluorophenyl)ethynyl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[2-(4-bromo-2-fluorophenyl)ethynyl]-2-fluorobenzonitrile is N#Cc1ccc(C#Cc2ccc(Br)cc2F)cc1F.
What is the InChIKey of 4-[2-(4-bromo-2-fluorophenyl)ethynyl]-2-fluorobenzonitrile?
The InChIKey is FZMGNXMGBWUUGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H6BrF2N/c16-13-6-5-11(15(18)8-13)3-1-10-2-4-12(9-19)14(17)7-10/h2,4-8H.
What are the key properties of 4-[2-(4-bromo-2-fluorophenyl)ethynyl]-2-fluorobenzonitrile?
4-[2-(4-bromo-2-fluorophenyl)ethynyl]-2-fluorobenzonitrile has a molecular weight of 318.12 g/mol, XLogP of 4.00, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-bromo-2-fluorophenyl)ethynyl]-2-fluorobenzonitrile is sourced from PubChem (CID 22922892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).