2,2-dimethyl-4-(2,2,2-trifluoroethoxyamino)butanenitrile

C8H13F3N2O — CID 82722975

IUPAC2,2-dimethyl-4-(2,2,2-trifluoroethoxyamino)butanenitrile
SMILESCC(C)(C#N)CCNOCC(F)(F)F
InChIInChI=1S/C8H13F3N2O/c1-7(2,5-12)3-4-13-14-6-8(9,10)11/h13H,3-4,6H2,1-2H3
InChIKeyHKQSSDAKVBOZDT-UHFFFAOYSA-N
MW210.20 g/mol
LogP2.01
Rot. Bonds5

About 2,2-dimethyl-4-(2,2,2-trifluoroethoxyamino)butanenitrile

2,2-dimethyl-4-(2,2,2-trifluoroethoxyamino)butanenitrile (PubChem CID 82722975) has the molecular formula C8H13F3N2O and a molecular weight of 210.20 g/mol. Its IUPAC name is 2,2-dimethyl-4-(2,2,2-trifluoroethoxyamino)butanenitrile.

Molecular Properties

Compound Name2,2-dimethyl-4-(2,2,2-trifluoroethoxyamino)butanenitrile
PubChem CID82722975
Molecular FormulaC8H13F3N2O
Molecular Weight210.20 g/mol
Exact Mass210.10
IUPAC Name2,2-dimethyl-4-(2,2,2-trifluoroethoxyamino)butanenitrile
SMILESCC(C)(C#N)CCNOCC(F)(F)F
InChIInChI=1S/C8H13F3N2O/c1-7(2,5-12)3-4-13-14-6-8(9,10)11/h13H,3-4,6H2,1-2H3
InChIKeyHKQSSDAKVBOZDT-UHFFFAOYSA-N
XLogP2.01
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.20
LogP ≤ 52.01
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 2,2-dimethyl-4-(2,2,2-trifluoroethoxyamino)butanenitrile?
The IUPAC name of 2,2-dimethyl-4-(2,2,2-trifluoroethoxyamino)butanenitrile (CID 82722975) is 2,2-dimethyl-4-(2,2,2-trifluoroethoxyamino)butanenitrile.
What is the SMILES notation for 2,2-dimethyl-4-(2,2,2-trifluoroethoxyamino)butanenitrile?
The canonical SMILES for 2,2-dimethyl-4-(2,2,2-trifluoroethoxyamino)butanenitrile is CC(C)(C#N)CCNOCC(F)(F)F.
What is the InChIKey of 2,2-dimethyl-4-(2,2,2-trifluoroethoxyamino)butanenitrile?
The InChIKey is HKQSSDAKVBOZDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3N2O/c1-7(2,5-12)3-4-13-14-6-8(9,10)11/h13H,3-4,6H2,1-2H3.
What are the key properties of 2,2-dimethyl-4-(2,2,2-trifluoroethoxyamino)butanenitrile?
2,2-dimethyl-4-(2,2,2-trifluoroethoxyamino)butanenitrile has a molecular weight of 210.20 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-(2,2,2-trifluoroethoxyamino)butanenitrile is sourced from PubChem (CID 82722975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).