3-[propan-2-yl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]propanenitrile

C10H17F3N2O — CID 55207215

IUPAC3-[propan-2-yl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]propanenitrile
SMILESCC(C)N(CCC#N)CCOCC(F)(F)F
InChIInChI=1S/C10H17F3N2O/c1-9(2)15(5-3-4-14)6-7-16-8-10(11,12)13/h9H,3,5-8H2,1-2H3
InChIKeyRCFICTQBMYRTFL-UHFFFAOYSA-N
MW238.25 g/mol
LogP2.19
Rot. Bonds7

About 3-[propan-2-yl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]propanenitrile

3-[propan-2-yl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]propanenitrile (PubChem CID 55207215) has the molecular formula C10H17F3N2O and a molecular weight of 238.25 g/mol. Its IUPAC name is 3-[propan-2-yl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]propanenitrile.

Molecular Properties

Compound Name3-[propan-2-yl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]propanenitrile
PubChem CID55207215
Molecular FormulaC10H17F3N2O
Molecular Weight238.25 g/mol
Exact Mass238.13
IUPAC Name3-[propan-2-yl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]propanenitrile
SMILESCC(C)N(CCC#N)CCOCC(F)(F)F
InChIInChI=1S/C10H17F3N2O/c1-9(2)15(5-3-4-14)6-7-16-8-10(11,12)13/h9H,3,5-8H2,1-2H3
InChIKeyRCFICTQBMYRTFL-UHFFFAOYSA-N
XLogP2.19
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.25
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[propan-2-yl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]propanenitrile?
The IUPAC name of 3-[propan-2-yl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]propanenitrile (CID 55207215) is 3-[propan-2-yl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]propanenitrile.
What is the SMILES notation for 3-[propan-2-yl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]propanenitrile?
The canonical SMILES for 3-[propan-2-yl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]propanenitrile is CC(C)N(CCC#N)CCOCC(F)(F)F.
What is the InChIKey of 3-[propan-2-yl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]propanenitrile?
The InChIKey is RCFICTQBMYRTFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F3N2O/c1-9(2)15(5-3-4-14)6-7-16-8-10(11,12)13/h9H,3,5-8H2,1-2H3.
What are the key properties of 3-[propan-2-yl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]propanenitrile?
3-[propan-2-yl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]propanenitrile has a molecular weight of 238.25 g/mol, XLogP of 2.19, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[propan-2-yl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]propanenitrile is sourced from PubChem (CID 55207215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).