2-(3-bromo-2-fluorophenyl)benzonitrile

C13H7BrFN — CID 11673511

IUPAC2-(3-bromo-2-fluorophenyl)benzonitrile
SMILESN#Cc1ccccc1-c1cccc(Br)c1F
InChIInChI=1S/C13H7BrFN/c14-12-7-3-6-11(13(12)15)10-5-2-1-4-9(10)8-16/h1-7H
InChIKeyYCTLFBFMUSCKRG-UHFFFAOYSA-N
MW276.11 g/mol
LogP4.13
Rot. Bonds1

About 2-(3-bromo-2-fluorophenyl)benzonitrile

2-(3-bromo-2-fluorophenyl)benzonitrile (PubChem CID 11673511) has the molecular formula C13H7BrFN and a molecular weight of 276.11 g/mol. Its IUPAC name is 2-(3-bromo-2-fluorophenyl)benzonitrile.

Molecular Properties

Compound Name2-(3-bromo-2-fluorophenyl)benzonitrile
PubChem CID11673511
Molecular FormulaC13H7BrFN
Molecular Weight276.11 g/mol
Exact Mass274.97
IUPAC Name2-(3-bromo-2-fluorophenyl)benzonitrile
SMILESN#Cc1ccccc1-c1cccc(Br)c1F
InChIInChI=1S/C13H7BrFN/c14-12-7-3-6-11(13(12)15)10-5-2-1-4-9(10)8-16/h1-7H
InChIKeyYCTLFBFMUSCKRG-UHFFFAOYSA-N
XLogP4.13
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.11
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-2-fluorophenyl)benzonitrile?
The IUPAC name of 2-(3-bromo-2-fluorophenyl)benzonitrile (CID 11673511) is 2-(3-bromo-2-fluorophenyl)benzonitrile.
What is the SMILES notation for 2-(3-bromo-2-fluorophenyl)benzonitrile?
The canonical SMILES for 2-(3-bromo-2-fluorophenyl)benzonitrile is N#Cc1ccccc1-c1cccc(Br)c1F.
What is the InChIKey of 2-(3-bromo-2-fluorophenyl)benzonitrile?
The InChIKey is YCTLFBFMUSCKRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7BrFN/c14-12-7-3-6-11(13(12)15)10-5-2-1-4-9(10)8-16/h1-7H.
What are the key properties of 2-(3-bromo-2-fluorophenyl)benzonitrile?
2-(3-bromo-2-fluorophenyl)benzonitrile has a molecular weight of 276.11 g/mol, XLogP of 4.13, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-2-fluorophenyl)benzonitrile is sourced from PubChem (CID 11673511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).