2-(2,2,2-trifluoroethoxyamino)butanenitrile

C6H9F3N2O — CID 82722977

IUPAC2-(2,2,2-trifluoroethoxyamino)butanenitrile
SMILESCCC(C#N)NOCC(F)(F)F
InChIInChI=1S/C6H9F3N2O/c1-2-5(3-10)11-12-4-6(7,8)9/h5,11H,2,4H2,1H3
InChIKeyIOXMEVPMMSOVEL-UHFFFAOYSA-N
MW182.14 g/mol
LogP1.37
Rot. Bonds4

About 2-(2,2,2-trifluoroethoxyamino)butanenitrile

2-(2,2,2-trifluoroethoxyamino)butanenitrile (PubChem CID 82722977) has the molecular formula C6H9F3N2O and a molecular weight of 182.14 g/mol. Its IUPAC name is 2-(2,2,2-trifluoroethoxyamino)butanenitrile.

Molecular Properties

Compound Name2-(2,2,2-trifluoroethoxyamino)butanenitrile
PubChem CID82722977
Molecular FormulaC6H9F3N2O
Molecular Weight182.14 g/mol
Exact Mass182.07
IUPAC Name2-(2,2,2-trifluoroethoxyamino)butanenitrile
SMILESCCC(C#N)NOCC(F)(F)F
InChIInChI=1S/C6H9F3N2O/c1-2-5(3-10)11-12-4-6(7,8)9/h5,11H,2,4H2,1H3
InChIKeyIOXMEVPMMSOVEL-UHFFFAOYSA-N
XLogP1.37
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.14
LogP ≤ 51.37
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)butanenitrile?
The IUPAC name of 2-(2,2,2-trifluoroethoxyamino)butanenitrile (CID 82722977) is 2-(2,2,2-trifluoroethoxyamino)butanenitrile.
What is the SMILES notation for 2-(2,2,2-trifluoroethoxyamino)butanenitrile?
The canonical SMILES for 2-(2,2,2-trifluoroethoxyamino)butanenitrile is CCC(C#N)NOCC(F)(F)F.
What is the InChIKey of 2-(2,2,2-trifluoroethoxyamino)butanenitrile?
The InChIKey is IOXMEVPMMSOVEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F3N2O/c1-2-5(3-10)11-12-4-6(7,8)9/h5,11H,2,4H2,1H3.
What are the key properties of 2-(2,2,2-trifluoroethoxyamino)butanenitrile?
2-(2,2,2-trifluoroethoxyamino)butanenitrile has a molecular weight of 182.14 g/mol, XLogP of 1.37, 4 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)butanenitrile is sourced from PubChem (CID 82722977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).