3-(2,2,2-trifluoroethoxyamino)propanenitrile

C5H7F3N2O — CID 82721777

IUPAC3-(2,2,2-trifluoroethoxyamino)propanenitrile
SMILESN#CCCNOCC(F)(F)F
InChIInChI=1S/C5H7F3N2O/c6-5(7,8)4-11-10-3-1-2-9/h10H,1,3-4H2
InChIKeyUKXIVAZHFMQVBV-UHFFFAOYSA-N
MW168.12 g/mol
LogP0.98
Rot. Bonds4

About 3-(2,2,2-trifluoroethoxyamino)propanenitrile

3-(2,2,2-trifluoroethoxyamino)propanenitrile (PubChem CID 82721777) has the molecular formula C5H7F3N2O and a molecular weight of 168.12 g/mol. Its IUPAC name is 3-(2,2,2-trifluoroethoxyamino)propanenitrile.

Molecular Properties

Compound Name3-(2,2,2-trifluoroethoxyamino)propanenitrile
PubChem CID82721777
Molecular FormulaC5H7F3N2O
Molecular Weight168.12 g/mol
Exact Mass168.05
IUPAC Name3-(2,2,2-trifluoroethoxyamino)propanenitrile
SMILESN#CCCNOCC(F)(F)F
InChIInChI=1S/C5H7F3N2O/c6-5(7,8)4-11-10-3-1-2-9/h10H,1,3-4H2
InChIKeyUKXIVAZHFMQVBV-UHFFFAOYSA-N
XLogP0.98
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-(2,2,2-trifluoroethoxyamino)propanenitrile 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-trifluoroethoxyamino)propanenitrile?
The IUPAC name of 3-(2,2,2-trifluoroethoxyamino)propanenitrile (CID 82721777) is 3-(2,2,2-trifluoroethoxyamino)propanenitrile.
What is the SMILES notation for 3-(2,2,2-trifluoroethoxyamino)propanenitrile?
The canonical SMILES for 3-(2,2,2-trifluoroethoxyamino)propanenitrile is N#CCCNOCC(F)(F)F.
What is the InChIKey of 3-(2,2,2-trifluoroethoxyamino)propanenitrile?
The InChIKey is UKXIVAZHFMQVBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7F3N2O/c6-5(7,8)4-11-10-3-1-2-9/h10H,1,3-4H2.
What are the key properties of 3-(2,2,2-trifluoroethoxyamino)propanenitrile?
3-(2,2,2-trifluoroethoxyamino)propanenitrile has a molecular weight of 168.12 g/mol, XLogP of 0.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2,2-trifluoroethoxyamino)propanenitrile is sourced from PubChem (CID 82721777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).