2-(2-bromo-4-chlorophenyl)-2-fluoroacetonitrile

C8H4BrClFN — CID 57445060

IUPAC2-(2-bromo-4-chlorophenyl)-2-fluoroacetonitrile
SMILESN#CC(F)c1ccc(Cl)cc1Br
InChIInChI=1S/C8H4BrClFN/c9-7-3-5(10)1-2-6(7)8(11)4-12/h1-3,8H
InChIKeyQXMXICYZJDYKKG-UHFFFAOYSA-N
MW248.48 g/mol
LogP3.64
Rot. Bonds1

About 2-(2-bromo-4-chlorophenyl)-2-fluoroacetonitrile

2-(2-bromo-4-chlorophenyl)-2-fluoroacetonitrile (PubChem CID 57445060) has the molecular formula C8H4BrClFN and a molecular weight of 248.48 g/mol. Its IUPAC name is 2-(2-bromo-4-chlorophenyl)-2-fluoroacetonitrile.

Molecular Properties

Compound Name2-(2-bromo-4-chlorophenyl)-2-fluoroacetonitrile
PubChem CID57445060
Molecular FormulaC8H4BrClFN
Molecular Weight248.48 g/mol
Exact Mass246.92
IUPAC Name2-(2-bromo-4-chlorophenyl)-2-fluoroacetonitrile
SMILESN#CC(F)c1ccc(Cl)cc1Br
InChIInChI=1S/C8H4BrClFN/c9-7-3-5(10)1-2-6(7)8(11)4-12/h1-3,8H
InChIKeyQXMXICYZJDYKKG-UHFFFAOYSA-N
XLogP3.64
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.48
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-chlorophenyl)-2-fluoroacetonitrile?
The IUPAC name of 2-(2-bromo-4-chlorophenyl)-2-fluoroacetonitrile (CID 57445060) is 2-(2-bromo-4-chlorophenyl)-2-fluoroacetonitrile.
What is the SMILES notation for 2-(2-bromo-4-chlorophenyl)-2-fluoroacetonitrile?
The canonical SMILES for 2-(2-bromo-4-chlorophenyl)-2-fluoroacetonitrile is N#CC(F)c1ccc(Cl)cc1Br.
What is the InChIKey of 2-(2-bromo-4-chlorophenyl)-2-fluoroacetonitrile?
The InChIKey is QXMXICYZJDYKKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4BrClFN/c9-7-3-5(10)1-2-6(7)8(11)4-12/h1-3,8H.
What are the key properties of 2-(2-bromo-4-chlorophenyl)-2-fluoroacetonitrile?
2-(2-bromo-4-chlorophenyl)-2-fluoroacetonitrile has a molecular weight of 248.48 g/mol, XLogP of 3.64, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4-chlorophenyl)-2-fluoroacetonitrile is sourced from PubChem (CID 57445060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).