2-chloro-4,4,4-trifluorobutanenitrile

C4H3ClF3N — CID 102600003

IUPAC2-chloro-4,4,4-trifluorobutanenitrile
SMILESN#CC(Cl)CC(F)(F)F
InChIInChI=1S/C4H3ClF3N/c5-3(2-9)1-4(6,7)8/h3H,1H2
InChIKeyJVXYHUPVNRRLOT-UHFFFAOYSA-N
MW157.52 g/mol
LogP2.07
Rot. Bonds1

About 2-chloro-4,4,4-trifluorobutanenitrile

2-chloro-4,4,4-trifluorobutanenitrile (PubChem CID 102600003) has the molecular formula C4H3ClF3N and a molecular weight of 157.52 g/mol. Its IUPAC name is 2-chloro-4,4,4-trifluorobutanenitrile.

Molecular Properties

Compound Name2-chloro-4,4,4-trifluorobutanenitrile
PubChem CID102600003
Molecular FormulaC4H3ClF3N
Molecular Weight157.52 g/mol
Exact Mass156.99
IUPAC Name2-chloro-4,4,4-trifluorobutanenitrile
SMILESN#CC(Cl)CC(F)(F)F
InChIInChI=1S/C4H3ClF3N/c5-3(2-9)1-4(6,7)8/h3H,1H2
InChIKeyJVXYHUPVNRRLOT-UHFFFAOYSA-N
XLogP2.07
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.52
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-chloro-4,4,4-trifluorobutanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4,4,4-trifluorobutanenitrile?
The IUPAC name of 2-chloro-4,4,4-trifluorobutanenitrile (CID 102600003) is 2-chloro-4,4,4-trifluorobutanenitrile.
What is the SMILES notation for 2-chloro-4,4,4-trifluorobutanenitrile?
The canonical SMILES for 2-chloro-4,4,4-trifluorobutanenitrile is N#CC(Cl)CC(F)(F)F.
What is the InChIKey of 2-chloro-4,4,4-trifluorobutanenitrile?
The InChIKey is JVXYHUPVNRRLOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3ClF3N/c5-3(2-9)1-4(6,7)8/h3H,1H2.
What are the key properties of 2-chloro-4,4,4-trifluorobutanenitrile?
2-chloro-4,4,4-trifluorobutanenitrile has a molecular weight of 157.52 g/mol, XLogP of 2.07, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4,4,4-trifluorobutanenitrile is sourced from PubChem (CID 102600003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).