2-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]acetonitrile

C7H6F3N3 — CID 50989384

IUPAC2-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]acetonitrile
SMILESN#CCc1nccn1CC(F)(F)F
InChIInChI=1S/C7H6F3N3/c8-7(9,10)5-13-4-3-12-6(13)1-2-11/h3-4H,1,5H2
InChIKeyWWHCIFNAXSSZJE-UHFFFAOYSA-N
MW189.14 g/mol
LogP1.51
Rot. Bonds2

About 2-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]acetonitrile

2-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]acetonitrile (PubChem CID 50989384) has the molecular formula C7H6F3N3 and a molecular weight of 189.14 g/mol. Its IUPAC name is 2-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]acetonitrile
PubChem CID50989384
Molecular FormulaC7H6F3N3
Molecular Weight189.14 g/mol
Exact Mass189.05
IUPAC Name2-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]acetonitrile
SMILESN#CCc1nccn1CC(F)(F)F
InChIInChI=1S/C7H6F3N3/c8-7(9,10)5-13-4-3-12-6(13)1-2-11/h3-4H,1,5H2
InChIKeyWWHCIFNAXSSZJE-UHFFFAOYSA-N
XLogP1.51
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.14
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]acetonitrile?
The IUPAC name of 2-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]acetonitrile (CID 50989384) is 2-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]acetonitrile.
What is the SMILES notation for 2-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]acetonitrile?
The canonical SMILES for 2-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]acetonitrile is N#CCc1nccn1CC(F)(F)F.
What is the InChIKey of 2-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]acetonitrile?
The InChIKey is WWHCIFNAXSSZJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6F3N3/c8-7(9,10)5-13-4-3-12-6(13)1-2-11/h3-4H,1,5H2.
What are the key properties of 2-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]acetonitrile?
2-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]acetonitrile has a molecular weight of 189.14 g/mol, XLogP of 1.51, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]acetonitrile is sourced from PubChem (CID 50989384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).