2-(oxan-3-yl)-2-(2,2,2-trifluoroethylamino)acetonitrile

C9H13F3N2O — CID 63742010

IUPAC2-(oxan-3-yl)-2-(2,2,2-trifluoroethylamino)acetonitrile
SMILESN#CC(NCC(F)(F)F)C1CCCOC1
InChIInChI=1S/C9H13F3N2O/c10-9(11,12)6-14-8(4-13)7-2-1-3-15-5-7/h7-8,14H,1-3,5-6H2
InChIKeyRRGBBVZGDMPKPD-UHFFFAOYSA-N
MW222.21 g/mol
LogP1.46
Rot. Bonds3

About 2-(oxan-3-yl)-2-(2,2,2-trifluoroethylamino)acetonitrile

2-(oxan-3-yl)-2-(2,2,2-trifluoroethylamino)acetonitrile (PubChem CID 63742010) has the molecular formula C9H13F3N2O and a molecular weight of 222.21 g/mol. Its IUPAC name is 2-(oxan-3-yl)-2-(2,2,2-trifluoroethylamino)acetonitrile.

Molecular Properties

Compound Name2-(oxan-3-yl)-2-(2,2,2-trifluoroethylamino)acetonitrile
PubChem CID63742010
Molecular FormulaC9H13F3N2O
Molecular Weight222.21 g/mol
Exact Mass222.10
IUPAC Name2-(oxan-3-yl)-2-(2,2,2-trifluoroethylamino)acetonitrile
SMILESN#CC(NCC(F)(F)F)C1CCCOC1
InChIInChI=1S/C9H13F3N2O/c10-9(11,12)6-14-8(4-13)7-2-1-3-15-5-7/h7-8,14H,1-3,5-6H2
InChIKeyRRGBBVZGDMPKPD-UHFFFAOYSA-N
XLogP1.46
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.21
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(oxan-3-yl)-2-(2,2,2-trifluoroethylamino)acetonitrile 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-(oxan-3-yl)-2-(2,2,2-trifluoroethylamino)acetonitrile?
The IUPAC name of 2-(oxan-3-yl)-2-(2,2,2-trifluoroethylamino)acetonitrile (CID 63742010) is 2-(oxan-3-yl)-2-(2,2,2-trifluoroethylamino)acetonitrile.
What is the SMILES notation for 2-(oxan-3-yl)-2-(2,2,2-trifluoroethylamino)acetonitrile?
The canonical SMILES for 2-(oxan-3-yl)-2-(2,2,2-trifluoroethylamino)acetonitrile is N#CC(NCC(F)(F)F)C1CCCOC1.
What is the InChIKey of 2-(oxan-3-yl)-2-(2,2,2-trifluoroethylamino)acetonitrile?
The InChIKey is RRGBBVZGDMPKPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N2O/c10-9(11,12)6-14-8(4-13)7-2-1-3-15-5-7/h7-8,14H,1-3,5-6H2.
What are the key properties of 2-(oxan-3-yl)-2-(2,2,2-trifluoroethylamino)acetonitrile?
2-(oxan-3-yl)-2-(2,2,2-trifluoroethylamino)acetonitrile has a molecular weight of 222.21 g/mol, XLogP of 1.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxan-3-yl)-2-(2,2,2-trifluoroethylamino)acetonitrile is sourced from PubChem (CID 63742010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).