3-(2,2,2-trifluoroethoxyamino)pentanenitrile

C7H11F3N2O — CID 82722126

IUPAC3-(2,2,2-trifluoroethoxyamino)pentanenitrile
SMILESCCC(CC#N)NOCC(F)(F)F
InChIInChI=1S/C7H11F3N2O/c1-2-6(3-4-11)12-13-5-7(8,9)10/h6,12H,2-3,5H2,1H3
InChIKeyPSGQRAOCZDPZIV-UHFFFAOYSA-N
MW196.17 g/mol
LogP1.76
Rot. Bonds5

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

3-(2,2,2-trifluoroethoxyamino)pentanenitrile (PubChem CID 82722126) has the molecular formula C7H11F3N2O and a molecular weight of 196.17 g/mol. Its IUPAC name is 3-(2,2,2-trifluoroethoxyamino)pentanenitrile.

Molecular Properties

Compound Name3-(2,2,2-trifluoroethoxyamino)pentanenitrile
PubChem CID82722126
Molecular FormulaC7H11F3N2O
Molecular Weight196.17 g/mol
Exact Mass196.08
IUPAC Name3-(2,2,2-trifluoroethoxyamino)pentanenitrile
SMILESCCC(CC#N)NOCC(F)(F)F
InChIInChI=1S/C7H11F3N2O/c1-2-6(3-4-11)12-13-5-7(8,9)10/h6,12H,2-3,5H2,1H3
InChIKeyPSGQRAOCZDPZIV-UHFFFAOYSA-N
XLogP1.76
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.17
LogP ≤ 51.76
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 3-(2,2,2-trifluoroethoxyamino)pentanenitrile?
The IUPAC name of 3-(2,2,2-trifluoroethoxyamino)pentanenitrile (CID 82722126) is 3-(2,2,2-trifluoroethoxyamino)pentanenitrile.
What is the SMILES notation for 3-(2,2,2-trifluoroethoxyamino)pentanenitrile?
The canonical SMILES for 3-(2,2,2-trifluoroethoxyamino)pentanenitrile is CCC(CC#N)NOCC(F)(F)F.
What is the InChIKey of 3-(2,2,2-trifluoroethoxyamino)pentanenitrile?
The InChIKey is PSGQRAOCZDPZIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F3N2O/c1-2-6(3-4-11)12-13-5-7(8,9)10/h6,12H,2-3,5H2,1H3.
What are the key properties of 3-(2,2,2-trifluoroethoxyamino)pentanenitrile?
3-(2,2,2-trifluoroethoxyamino)pentanenitrile has a molecular weight of 196.17 g/mol, XLogP of 1.76, 5 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)pentanenitrile is sourced from PubChem (CID 82722126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).