2-(2,2,2-trifluoroethoxyamino)propanenitrile

C5H7F3N2O — CID 82721395

IUPAC2-(2,2,2-trifluoroethoxyamino)propanenitrile
SMILESCC(C#N)NOCC(F)(F)F
InChIInChI=1S/C5H7F3N2O/c1-4(2-9)10-11-3-5(6,7)8/h4,10H,3H2,1H3
InChIKeyORRDKXGZRXYACA-UHFFFAOYSA-N
MW168.12 g/mol
LogP0.98
Rot. Bonds3

About 2-(2,2,2-trifluoroethoxyamino)propanenitrile

2-(2,2,2-trifluoroethoxyamino)propanenitrile (PubChem CID 82721395) has the molecular formula C5H7F3N2O and a molecular weight of 168.12 g/mol. Its IUPAC name is 2-(2,2,2-trifluoroethoxyamino)propanenitrile.

Molecular Properties

Compound Name2-(2,2,2-trifluoroethoxyamino)propanenitrile
PubChem CID82721395
Molecular FormulaC5H7F3N2O
Molecular Weight168.12 g/mol
Exact Mass168.05
IUPAC Name2-(2,2,2-trifluoroethoxyamino)propanenitrile
SMILESCC(C#N)NOCC(F)(F)F
InChIInChI=1S/C5H7F3N2O/c1-4(2-9)10-11-3-5(6,7)8/h4,10H,3H2,1H3
InChIKeyORRDKXGZRXYACA-UHFFFAOYSA-N
XLogP0.98
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.12
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2,2-trifluoroethoxyamino)propanenitrile?
The IUPAC name of 2-(2,2,2-trifluoroethoxyamino)propanenitrile (CID 82721395) is 2-(2,2,2-trifluoroethoxyamino)propanenitrile.
What is the SMILES notation for 2-(2,2,2-trifluoroethoxyamino)propanenitrile?
The canonical SMILES for 2-(2,2,2-trifluoroethoxyamino)propanenitrile is CC(C#N)NOCC(F)(F)F.
What is the InChIKey of 2-(2,2,2-trifluoroethoxyamino)propanenitrile?
The InChIKey is ORRDKXGZRXYACA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7F3N2O/c1-4(2-9)10-11-3-5(6,7)8/h4,10H,3H2,1H3.
What are the key properties of 2-(2,2,2-trifluoroethoxyamino)propanenitrile?
2-(2,2,2-trifluoroethoxyamino)propanenitrile has a molecular weight of 168.12 g/mol, XLogP of 0.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2,2-trifluoroethoxyamino)propanenitrile is sourced from PubChem (CID 82721395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).