4-bromo-2-fluorobenzonitrile

C7H3BrFN — CID 736029

IUPAC4-bromo-2-fluorobenzonitrile
SMILESN#Cc1ccc(Br)cc1F
InChIInChI=1S/C7H3BrFN/c8-6-2-1-5(4-10)7(9)3-6/h1-3H
InChIKeyHGXWRDPQFZKOLZ-UHFFFAOYSA-N
MW200.01 g/mol
LogP2.46
Rot. Bonds

About 4-bromo-2-fluorobenzonitrile

4-bromo-2-fluorobenzonitrile (PubChem CID 736029) has the molecular formula C7H3BrFN and a molecular weight of 200.01 g/mol. Its IUPAC name is 4-bromo-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-bromo-2-fluorobenzonitrile
PubChem CID736029
Molecular FormulaC7H3BrFN
Molecular Weight200.01 g/mol
Exact Mass198.94
IUPAC Name4-bromo-2-fluorobenzonitrile
SMILESN#Cc1ccc(Br)cc1F
InChIInChI=1S/C7H3BrFN/c8-6-2-1-5(4-10)7(9)3-6/h1-3H
InChIKeyHGXWRDPQFZKOLZ-UHFFFAOYSA-N
XLogP2.46
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.01
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-fluorobenzonitrile?
The IUPAC name of 4-bromo-2-fluorobenzonitrile (CID 736029) is 4-bromo-2-fluorobenzonitrile.
What is the SMILES notation for 4-bromo-2-fluorobenzonitrile?
The canonical SMILES for 4-bromo-2-fluorobenzonitrile is N#Cc1ccc(Br)cc1F.
What is the InChIKey of 4-bromo-2-fluorobenzonitrile?
The InChIKey is HGXWRDPQFZKOLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3BrFN/c8-6-2-1-5(4-10)7(9)3-6/h1-3H.
What are the key properties of 4-bromo-2-fluorobenzonitrile?
4-bromo-2-fluorobenzonitrile has a molecular weight of 200.01 g/mol, XLogP of 2.46, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-fluorobenzonitrile is sourced from PubChem (CID 736029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).