2-(4-bromo-2,6-difluorophenyl)benzonitrile

C13H6BrF2N — CID 102529942

IUPAC2-(4-bromo-2,6-difluorophenyl)benzonitrile
SMILESN#Cc1ccccc1-c1c(F)cc(Br)cc1F
InChIInChI=1S/C13H6BrF2N/c14-9-5-11(15)13(12(16)6-9)10-4-2-1-3-8(10)7-17/h1-6H
InChIKeyHOPHFRYUAHPJPV-UHFFFAOYSA-N
MW294.10 g/mol
LogP4.27
Rot. Bonds1

About 2-(4-bromo-2,6-difluorophenyl)benzonitrile

2-(4-bromo-2,6-difluorophenyl)benzonitrile (PubChem CID 102529942) has the molecular formula C13H6BrF2N and a molecular weight of 294.10 g/mol. Its IUPAC name is 2-(4-bromo-2,6-difluorophenyl)benzonitrile.

Molecular Properties

Compound Name2-(4-bromo-2,6-difluorophenyl)benzonitrile
PubChem CID102529942
Molecular FormulaC13H6BrF2N
Molecular Weight294.10 g/mol
Exact Mass292.97
IUPAC Name2-(4-bromo-2,6-difluorophenyl)benzonitrile
SMILESN#Cc1ccccc1-c1c(F)cc(Br)cc1F
InChIInChI=1S/C13H6BrF2N/c14-9-5-11(15)13(12(16)6-9)10-4-2-1-3-8(10)7-17/h1-6H
InChIKeyHOPHFRYUAHPJPV-UHFFFAOYSA-N
XLogP4.27
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.10
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2,6-difluorophenyl)benzonitrile?
The IUPAC name of 2-(4-bromo-2,6-difluorophenyl)benzonitrile (CID 102529942) is 2-(4-bromo-2,6-difluorophenyl)benzonitrile.
What is the SMILES notation for 2-(4-bromo-2,6-difluorophenyl)benzonitrile?
The canonical SMILES for 2-(4-bromo-2,6-difluorophenyl)benzonitrile is N#Cc1ccccc1-c1c(F)cc(Br)cc1F.
What is the InChIKey of 2-(4-bromo-2,6-difluorophenyl)benzonitrile?
The InChIKey is HOPHFRYUAHPJPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6BrF2N/c14-9-5-11(15)13(12(16)6-9)10-4-2-1-3-8(10)7-17/h1-6H.
What are the key properties of 2-(4-bromo-2,6-difluorophenyl)benzonitrile?
2-(4-bromo-2,6-difluorophenyl)benzonitrile has a molecular weight of 294.10 g/mol, XLogP of 4.27, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2,6-difluorophenyl)benzonitrile is sourced from PubChem (CID 102529942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).