2-bromo-5-chloro-3-fluorobenzonitrile

C7H2BrClFN — CID 131622399

IUPAC2-bromo-5-chloro-3-fluorobenzonitrile
SMILESN#Cc1cc(Cl)cc(F)c1Br
InChIInChI=1S/C7H2BrClFN/c8-7-4(3-11)1-5(9)2-6(7)10/h1-2H
InChIKeyRTXWQMRXOSPJHG-UHFFFAOYSA-N
MW234.45 g/mol
LogP3.11
Rot. Bonds

About 2-bromo-5-chloro-3-fluorobenzonitrile

2-bromo-5-chloro-3-fluorobenzonitrile (PubChem CID 131622399) has the molecular formula C7H2BrClFN and a molecular weight of 234.45 g/mol. Its IUPAC name is 2-bromo-5-chloro-3-fluorobenzonitrile.

Molecular Properties

Compound Name2-bromo-5-chloro-3-fluorobenzonitrile
PubChem CID131622399
Molecular FormulaC7H2BrClFN
Molecular Weight234.45 g/mol
Exact Mass232.90
IUPAC Name2-bromo-5-chloro-3-fluorobenzonitrile
SMILESN#Cc1cc(Cl)cc(F)c1Br
InChIInChI=1S/C7H2BrClFN/c8-7-4(3-11)1-5(9)2-6(7)10/h1-2H
InChIKeyRTXWQMRXOSPJHG-UHFFFAOYSA-N
XLogP3.11
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.45
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-chloro-3-fluorobenzonitrile?
The IUPAC name of 2-bromo-5-chloro-3-fluorobenzonitrile (CID 131622399) is 2-bromo-5-chloro-3-fluorobenzonitrile.
What is the SMILES notation for 2-bromo-5-chloro-3-fluorobenzonitrile?
The canonical SMILES for 2-bromo-5-chloro-3-fluorobenzonitrile is N#Cc1cc(Cl)cc(F)c1Br.
What is the InChIKey of 2-bromo-5-chloro-3-fluorobenzonitrile?
The InChIKey is RTXWQMRXOSPJHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H2BrClFN/c8-7-4(3-11)1-5(9)2-6(7)10/h1-2H.
What are the key properties of 2-bromo-5-chloro-3-fluorobenzonitrile?
2-bromo-5-chloro-3-fluorobenzonitrile has a molecular weight of 234.45 g/mol, XLogP of 3.11, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-chloro-3-fluorobenzonitrile is sourced from PubChem (CID 131622399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).