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

C6H9F3N2O — CID 82722741

IUPAC4-(2,2,2-trifluoroethoxyamino)butanenitrile
SMILESN#CCCCNOCC(F)(F)F
InChIInChI=1S/C6H9F3N2O/c7-6(8,9)5-12-11-4-2-1-3-10/h11H,1-2,4-5H2
InChIKeyZRXULLALFBJERT-UHFFFAOYSA-N
MW182.14 g/mol
LogP1.37
Rot. Bonds5

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

4-(2,2,2-trifluoroethoxyamino)butanenitrile (PubChem CID 82722741) has the molecular formula C6H9F3N2O and a molecular weight of 182.14 g/mol. Its IUPAC name is 4-(2,2,2-trifluoroethoxyamino)butanenitrile.

Molecular Properties

Compound Name4-(2,2,2-trifluoroethoxyamino)butanenitrile
PubChem CID82722741
Molecular FormulaC6H9F3N2O
Molecular Weight182.14 g/mol
Exact Mass182.07
IUPAC Name4-(2,2,2-trifluoroethoxyamino)butanenitrile
SMILESN#CCCCNOCC(F)(F)F
InChIInChI=1S/C6H9F3N2O/c7-6(8,9)5-12-11-4-2-1-3-10/h11H,1-2,4-5H2
InChIKeyZRXULLALFBJERT-UHFFFAOYSA-N
XLogP1.37
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
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': '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 4-(2,2,2-trifluoroethoxyamino)butanenitrile?
The IUPAC name of 4-(2,2,2-trifluoroethoxyamino)butanenitrile (CID 82722741) is 4-(2,2,2-trifluoroethoxyamino)butanenitrile.
What is the SMILES notation for 4-(2,2,2-trifluoroethoxyamino)butanenitrile?
The canonical SMILES for 4-(2,2,2-trifluoroethoxyamino)butanenitrile is N#CCCCNOCC(F)(F)F.
What is the InChIKey of 4-(2,2,2-trifluoroethoxyamino)butanenitrile?
The InChIKey is ZRXULLALFBJERT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F3N2O/c7-6(8,9)5-12-11-4-2-1-3-10/h11H,1-2,4-5H2.
What are the key properties of 4-(2,2,2-trifluoroethoxyamino)butanenitrile?
4-(2,2,2-trifluoroethoxyamino)butanenitrile has a molecular weight of 182.14 g/mol, XLogP of 1.37, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2,2-trifluoroethoxyamino)butanenitrile is sourced from PubChem (CID 82722741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).