2-(2-chloro-2-fluoro-1,3-dimethylcyclopropyl)acetonitrile

C7H9ClFN — CID 165448038

IUPAC2-(2-chloro-2-fluoro-1,3-dimethylcyclopropyl)acetonitrile
SMILESCC1C(F)(Cl)C1(C)CC#N
InChIInChI=1S/C7H9ClFN/c1-5-6(2,3-4-10)7(5,8)9/h5H,3H2,1-2H3
InChIKeyUVKRPWRRZYUNIF-UHFFFAOYSA-N
MW161.61 g/mol
LogP2.46
Rot. Bonds1

About 2-(2-chloro-2-fluoro-1,3-dimethylcyclopropyl)acetonitrile

2-(2-chloro-2-fluoro-1,3-dimethylcyclopropyl)acetonitrile (PubChem CID 165448038) has the molecular formula C7H9ClFN and a molecular weight of 161.61 g/mol. Its IUPAC name is 2-(2-chloro-2-fluoro-1,3-dimethylcyclopropyl)acetonitrile.

Molecular Properties

Compound Name2-(2-chloro-2-fluoro-1,3-dimethylcyclopropyl)acetonitrile
PubChem CID165448038
Molecular FormulaC7H9ClFN
Molecular Weight161.61 g/mol
Exact Mass161.04
IUPAC Name2-(2-chloro-2-fluoro-1,3-dimethylcyclopropyl)acetonitrile
SMILESCC1C(F)(Cl)C1(C)CC#N
InChIInChI=1S/C7H9ClFN/c1-5-6(2,3-4-10)7(5,8)9/h5H,3H2,1-2H3
InChIKeyUVKRPWRRZYUNIF-UHFFFAOYSA-N
XLogP2.46
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.61
LogP ≤ 52.46
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-(2-chloro-2-fluoro-1,3-dimethylcyclopropyl)acetonitrile?
The IUPAC name of 2-(2-chloro-2-fluoro-1,3-dimethylcyclopropyl)acetonitrile (CID 165448038) is 2-(2-chloro-2-fluoro-1,3-dimethylcyclopropyl)acetonitrile.
What is the SMILES notation for 2-(2-chloro-2-fluoro-1,3-dimethylcyclopropyl)acetonitrile?
The canonical SMILES for 2-(2-chloro-2-fluoro-1,3-dimethylcyclopropyl)acetonitrile is CC1C(F)(Cl)C1(C)CC#N.
What is the InChIKey of 2-(2-chloro-2-fluoro-1,3-dimethylcyclopropyl)acetonitrile?
The InChIKey is UVKRPWRRZYUNIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9ClFN/c1-5-6(2,3-4-10)7(5,8)9/h5H,3H2,1-2H3.
What are the key properties of 2-(2-chloro-2-fluoro-1,3-dimethylcyclopropyl)acetonitrile?
2-(2-chloro-2-fluoro-1,3-dimethylcyclopropyl)acetonitrile has a molecular weight of 161.61 g/mol, XLogP of 2.46, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-2-fluoro-1,3-dimethylcyclopropyl)acetonitrile is sourced from PubChem (CID 165448038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).