2-chloro-2-fluoroacetonitrile

C2HClFN — CID 12528154

IUPAC2-chloro-2-fluoroacetonitrile
SMILESN#CC(F)Cl
InChIInChI=1S/C2HClFN/c3-2(4)1-5/h2H
InChIKeyUJXQQYGDYCLXGP-UHFFFAOYSA-N
MW93.49 g/mol
LogP1.04
Rot. Bonds

About 2-chloro-2-fluoroacetonitrile

2-chloro-2-fluoroacetonitrile (PubChem CID 12528154) has the molecular formula C2HClFN and a molecular weight of 93.49 g/mol. Its IUPAC name is 2-chloro-2-fluoroacetonitrile.

Molecular Properties

Compound Name2-chloro-2-fluoroacetonitrile
PubChem CID12528154
Molecular FormulaC2HClFN
Molecular Weight93.49 g/mol
Exact Mass92.98
IUPAC Name2-chloro-2-fluoroacetonitrile
SMILESN#CC(F)Cl
InChIInChI=1S/C2HClFN/c3-2(4)1-5/h2H
InChIKeyUJXQQYGDYCLXGP-UHFFFAOYSA-N
XLogP1.04
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms5
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50093.49
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-2-fluoroacetonitrile?
The IUPAC name of 2-chloro-2-fluoroacetonitrile (CID 12528154) is 2-chloro-2-fluoroacetonitrile.
What is the SMILES notation for 2-chloro-2-fluoroacetonitrile?
The canonical SMILES for 2-chloro-2-fluoroacetonitrile is N#CC(F)Cl.
What is the InChIKey of 2-chloro-2-fluoroacetonitrile?
The InChIKey is UJXQQYGDYCLXGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C2HClFN/c3-2(4)1-5/h2H.
What are the key properties of 2-chloro-2-fluoroacetonitrile?
2-chloro-2-fluoroacetonitrile has a molecular weight of 93.49 g/mol, XLogP of 1.04, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-2-fluoroacetonitrile is sourced from PubChem (CID 12528154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).