2-(propylamino)-3-(4,4,4-trifluorobutoxy)propanenitrile

C10H17F3N2O — CID 82789344

IUPAC2-(propylamino)-3-(4,4,4-trifluorobutoxy)propanenitrile
SMILESCCCNC(C#N)COCCCC(F)(F)F
InChIInChI=1S/C10H17F3N2O/c1-2-5-15-9(7-14)8-16-6-3-4-10(11,12)13/h9,15H,2-6,8H2,1H3
InChIKeyRIJNOXCGEOKZKW-UHFFFAOYSA-N
MW238.25 g/mol
LogP2.24
Rot. Bonds8

About 2-(propylamino)-3-(4,4,4-trifluorobutoxy)propanenitrile

2-(propylamino)-3-(4,4,4-trifluorobutoxy)propanenitrile (PubChem CID 82789344) has the molecular formula C10H17F3N2O and a molecular weight of 238.25 g/mol. Its IUPAC name is 2-(propylamino)-3-(4,4,4-trifluorobutoxy)propanenitrile.

Molecular Properties

Compound Name2-(propylamino)-3-(4,4,4-trifluorobutoxy)propanenitrile
PubChem CID82789344
Molecular FormulaC10H17F3N2O
Molecular Weight238.25 g/mol
Exact Mass238.13
IUPAC Name2-(propylamino)-3-(4,4,4-trifluorobutoxy)propanenitrile
SMILESCCCNC(C#N)COCCCC(F)(F)F
InChIInChI=1S/C10H17F3N2O/c1-2-5-15-9(7-14)8-16-6-3-4-10(11,12)13/h9,15H,2-6,8H2,1H3
InChIKeyRIJNOXCGEOKZKW-UHFFFAOYSA-N
XLogP2.24
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.25
LogP ≤ 52.24
H-Bond Donors ≤ 51
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 2-(propylamino)-3-(4,4,4-trifluorobutoxy)propanenitrile?
The IUPAC name of 2-(propylamino)-3-(4,4,4-trifluorobutoxy)propanenitrile (CID 82789344) is 2-(propylamino)-3-(4,4,4-trifluorobutoxy)propanenitrile.
What is the SMILES notation for 2-(propylamino)-3-(4,4,4-trifluorobutoxy)propanenitrile?
The canonical SMILES for 2-(propylamino)-3-(4,4,4-trifluorobutoxy)propanenitrile is CCCNC(C#N)COCCCC(F)(F)F.
What is the InChIKey of 2-(propylamino)-3-(4,4,4-trifluorobutoxy)propanenitrile?
The InChIKey is RIJNOXCGEOKZKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F3N2O/c1-2-5-15-9(7-14)8-16-6-3-4-10(11,12)13/h9,15H,2-6,8H2,1H3.
What are the key properties of 2-(propylamino)-3-(4,4,4-trifluorobutoxy)propanenitrile?
2-(propylamino)-3-(4,4,4-trifluorobutoxy)propanenitrile has a molecular weight of 238.25 g/mol, XLogP of 2.24, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(propylamino)-3-(4,4,4-trifluorobutoxy)propanenitrile is sourced from PubChem (CID 82789344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).