3-(2,2,2-trifluoroethoxy)pentanenitrile

C7H10F3NO — CID 43174945

IUPAC3-(2,2,2-trifluoroethoxy)pentanenitrile
SMILESCCC(CC#N)OCC(F)(F)F
InChIInChI=1S/C7H10F3NO/c1-2-6(3-4-11)12-5-7(8,9)10/h6H,2-3,5H2,1H3
InChIKeyOCDAXFIJPBHGHV-UHFFFAOYSA-N
MW181.16 g/mol
LogP2.26
Rot. Bonds4

About 3-(2,2,2-trifluoroethoxy)pentanenitrile

3-(2,2,2-trifluoroethoxy)pentanenitrile (PubChem CID 43174945) has the molecular formula C7H10F3NO and a molecular weight of 181.16 g/mol. Its IUPAC name is 3-(2,2,2-trifluoroethoxy)pentanenitrile.

Molecular Properties

Compound Name3-(2,2,2-trifluoroethoxy)pentanenitrile
PubChem CID43174945
Molecular FormulaC7H10F3NO
Molecular Weight181.16 g/mol
Exact Mass181.07
IUPAC Name3-(2,2,2-trifluoroethoxy)pentanenitrile
SMILESCCC(CC#N)OCC(F)(F)F
InChIInChI=1S/C7H10F3NO/c1-2-6(3-4-11)12-5-7(8,9)10/h6H,2-3,5H2,1H3
InChIKeyOCDAXFIJPBHGHV-UHFFFAOYSA-N
XLogP2.26
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.16
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3-(2,2,2-trifluoroethoxy)pentanenitrile 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 3-(2,2,2-trifluoroethoxy)pentanenitrile?
The IUPAC name of 3-(2,2,2-trifluoroethoxy)pentanenitrile (CID 43174945) is 3-(2,2,2-trifluoroethoxy)pentanenitrile.
What is the SMILES notation for 3-(2,2,2-trifluoroethoxy)pentanenitrile?
The canonical SMILES for 3-(2,2,2-trifluoroethoxy)pentanenitrile is CCC(CC#N)OCC(F)(F)F.
What is the InChIKey of 3-(2,2,2-trifluoroethoxy)pentanenitrile?
The InChIKey is OCDAXFIJPBHGHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F3NO/c1-2-6(3-4-11)12-5-7(8,9)10/h6H,2-3,5H2,1H3.
What are the key properties of 3-(2,2,2-trifluoroethoxy)pentanenitrile?
3-(2,2,2-trifluoroethoxy)pentanenitrile has a molecular weight of 181.16 g/mol, XLogP of 2.26, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2,2-trifluoroethoxy)pentanenitrile is sourced from PubChem (CID 43174945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).