3-bromo-5-(4-chloro-2-fluorophenyl)benzonitrile

C13H6BrClFN — CID 171663296

IUPAC3-bromo-5-(4-chloro-2-fluorophenyl)benzonitrile
SMILESN#Cc1cc(Br)cc(-c2ccc(Cl)cc2F)c1
InChIInChI=1S/C13H6BrClFN/c14-10-4-8(7-17)3-9(5-10)12-2-1-11(15)6-13(12)16/h1-6H
InChIKeyHJBICPLAESSZFW-UHFFFAOYSA-N
MW310.55 g/mol
LogP4.78
Rot. Bonds1

About 3-bromo-5-(4-chloro-2-fluorophenyl)benzonitrile

3-bromo-5-(4-chloro-2-fluorophenyl)benzonitrile (PubChem CID 171663296) has the molecular formula C13H6BrClFN and a molecular weight of 310.55 g/mol. Its IUPAC name is 3-bromo-5-(4-chloro-2-fluorophenyl)benzonitrile.

Molecular Properties

Compound Name3-bromo-5-(4-chloro-2-fluorophenyl)benzonitrile
PubChem CID171663296
Molecular FormulaC13H6BrClFN
Molecular Weight310.55 g/mol
Exact Mass308.94
IUPAC Name3-bromo-5-(4-chloro-2-fluorophenyl)benzonitrile
SMILESN#Cc1cc(Br)cc(-c2ccc(Cl)cc2F)c1
InChIInChI=1S/C13H6BrClFN/c14-10-4-8(7-17)3-9(5-10)12-2-1-11(15)6-13(12)16/h1-6H
InChIKeyHJBICPLAESSZFW-UHFFFAOYSA-N
XLogP4.78
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.55
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(4-chloro-2-fluorophenyl)benzonitrile?
The IUPAC name of 3-bromo-5-(4-chloro-2-fluorophenyl)benzonitrile (CID 171663296) is 3-bromo-5-(4-chloro-2-fluorophenyl)benzonitrile.
What is the SMILES notation for 3-bromo-5-(4-chloro-2-fluorophenyl)benzonitrile?
The canonical SMILES for 3-bromo-5-(4-chloro-2-fluorophenyl)benzonitrile is N#Cc1cc(Br)cc(-c2ccc(Cl)cc2F)c1.
What is the InChIKey of 3-bromo-5-(4-chloro-2-fluorophenyl)benzonitrile?
The InChIKey is HJBICPLAESSZFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6BrClFN/c14-10-4-8(7-17)3-9(5-10)12-2-1-11(15)6-13(12)16/h1-6H.
What are the key properties of 3-bromo-5-(4-chloro-2-fluorophenyl)benzonitrile?
3-bromo-5-(4-chloro-2-fluorophenyl)benzonitrile has a molecular weight of 310.55 g/mol, XLogP of 4.78, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(4-chloro-2-fluorophenyl)benzonitrile is sourced from PubChem (CID 171663296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).