2-methyl-2-(propylamino)-4-(2,2,2-trifluoroethoxy)pentanenitrile

C11H19F3N2O — CID 64725590

IUPAC2-methyl-2-(propylamino)-4-(2,2,2-trifluoroethoxy)pentanenitrile
SMILESCCCNC(C)(C#N)CC(C)OCC(F)(F)F
InChIInChI=1S/C11H19F3N2O/c1-4-5-16-10(3,7-15)6-9(2)17-8-11(12,13)14/h9,16H,4-6,8H2,1-3H3
InChIKeyHGSIGQPHAKTPAU-UHFFFAOYSA-N
MW252.28 g/mol
LogP2.63
Rot. Bonds7

About 2-methyl-2-(propylamino)-4-(2,2,2-trifluoroethoxy)pentanenitrile

2-methyl-2-(propylamino)-4-(2,2,2-trifluoroethoxy)pentanenitrile (PubChem CID 64725590) has the molecular formula C11H19F3N2O and a molecular weight of 252.28 g/mol. Its IUPAC name is 2-methyl-2-(propylamino)-4-(2,2,2-trifluoroethoxy)pentanenitrile.

Molecular Properties

Compound Name2-methyl-2-(propylamino)-4-(2,2,2-trifluoroethoxy)pentanenitrile
PubChem CID64725590
Molecular FormulaC11H19F3N2O
Molecular Weight252.28 g/mol
Exact Mass252.14
IUPAC Name2-methyl-2-(propylamino)-4-(2,2,2-trifluoroethoxy)pentanenitrile
SMILESCCCNC(C)(C#N)CC(C)OCC(F)(F)F
InChIInChI=1S/C11H19F3N2O/c1-4-5-16-10(3,7-15)6-9(2)17-8-11(12,13)14/h9,16H,4-6,8H2,1-3H3
InChIKeyHGSIGQPHAKTPAU-UHFFFAOYSA-N
XLogP2.63
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.28
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(propylamino)-4-(2,2,2-trifluoroethoxy)pentanenitrile?
The IUPAC name of 2-methyl-2-(propylamino)-4-(2,2,2-trifluoroethoxy)pentanenitrile (CID 64725590) is 2-methyl-2-(propylamino)-4-(2,2,2-trifluoroethoxy)pentanenitrile.
What is the SMILES notation for 2-methyl-2-(propylamino)-4-(2,2,2-trifluoroethoxy)pentanenitrile?
The canonical SMILES for 2-methyl-2-(propylamino)-4-(2,2,2-trifluoroethoxy)pentanenitrile is CCCNC(C)(C#N)CC(C)OCC(F)(F)F.
What is the InChIKey of 2-methyl-2-(propylamino)-4-(2,2,2-trifluoroethoxy)pentanenitrile?
The InChIKey is HGSIGQPHAKTPAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F3N2O/c1-4-5-16-10(3,7-15)6-9(2)17-8-11(12,13)14/h9,16H,4-6,8H2,1-3H3.
What are the key properties of 2-methyl-2-(propylamino)-4-(2,2,2-trifluoroethoxy)pentanenitrile?
2-methyl-2-(propylamino)-4-(2,2,2-trifluoroethoxy)pentanenitrile has a molecular weight of 252.28 g/mol, XLogP of 2.63, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(propylamino)-4-(2,2,2-trifluoroethoxy)pentanenitrile is sourced from PubChem (CID 64725590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).