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

C6H9F3N2O — CID 82722500

IUPAC2-methyl-3-(2,2,2-trifluoroethoxyamino)propanenitrile
SMILESCC(C#N)CNOCC(F)(F)F
InChIInChI=1S/C6H9F3N2O/c1-5(2-10)3-11-12-4-6(7,8)9/h5,11H,3-4H2,1H3
InChIKeyRFVGECTYXKUJLT-UHFFFAOYSA-N
MW182.14 g/mol
LogP1.23
Rot. Bonds4

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

2-methyl-3-(2,2,2-trifluoroethoxyamino)propanenitrile (PubChem CID 82722500) has the molecular formula C6H9F3N2O and a molecular weight of 182.14 g/mol. Its IUPAC name is 2-methyl-3-(2,2,2-trifluoroethoxyamino)propanenitrile.

Molecular Properties

Compound Name2-methyl-3-(2,2,2-trifluoroethoxyamino)propanenitrile
PubChem CID82722500
Molecular FormulaC6H9F3N2O
Molecular Weight182.14 g/mol
Exact Mass182.07
IUPAC Name2-methyl-3-(2,2,2-trifluoroethoxyamino)propanenitrile
SMILESCC(C#N)CNOCC(F)(F)F
InChIInChI=1S/C6H9F3N2O/c1-5(2-10)3-11-12-4-6(7,8)9/h5,11H,3-4H2,1H3
InChIKeyRFVGECTYXKUJLT-UHFFFAOYSA-N
XLogP1.23
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 ≤ 51.23
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(2,2,2-trifluoroethoxyamino)propanenitrile?
The IUPAC name of 2-methyl-3-(2,2,2-trifluoroethoxyamino)propanenitrile (CID 82722500) is 2-methyl-3-(2,2,2-trifluoroethoxyamino)propanenitrile.
What is the SMILES notation for 2-methyl-3-(2,2,2-trifluoroethoxyamino)propanenitrile?
The canonical SMILES for 2-methyl-3-(2,2,2-trifluoroethoxyamino)propanenitrile is CC(C#N)CNOCC(F)(F)F.
What is the InChIKey of 2-methyl-3-(2,2,2-trifluoroethoxyamino)propanenitrile?
The InChIKey is RFVGECTYXKUJLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F3N2O/c1-5(2-10)3-11-12-4-6(7,8)9/h5,11H,3-4H2,1H3.
What are the key properties of 2-methyl-3-(2,2,2-trifluoroethoxyamino)propanenitrile?
2-methyl-3-(2,2,2-trifluoroethoxyamino)propanenitrile has a molecular weight of 182.14 g/mol, XLogP of 1.23, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(2,2,2-trifluoroethoxyamino)propanenitrile is sourced from PubChem (CID 82722500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).