2-methyl-3-(2,2,2-trifluoroethylamino)propanenitrile

C6H9F3N2 — CID 43242640

IUPAC2-methyl-3-(2,2,2-trifluoroethylamino)propanenitrile
SMILESCC(C#N)CNCC(F)(F)F
InChIInChI=1S/C6H9F3N2/c1-5(2-10)3-11-4-6(7,8)9/h5,11H,3-4H2,1H3
InChIKeyICQVURMNEYYLKD-UHFFFAOYSA-N
MW166.15 g/mol
LogP1.30
Rot. Bonds3

About 2-methyl-3-(2,2,2-trifluoroethylamino)propanenitrile

2-methyl-3-(2,2,2-trifluoroethylamino)propanenitrile (PubChem CID 43242640) has the molecular formula C6H9F3N2 and a molecular weight of 166.15 g/mol. Its IUPAC name is 2-methyl-3-(2,2,2-trifluoroethylamino)propanenitrile.

Molecular Properties

Compound Name2-methyl-3-(2,2,2-trifluoroethylamino)propanenitrile
PubChem CID43242640
Molecular FormulaC6H9F3N2
Molecular Weight166.15 g/mol
Exact Mass166.07
IUPAC Name2-methyl-3-(2,2,2-trifluoroethylamino)propanenitrile
SMILESCC(C#N)CNCC(F)(F)F
InChIInChI=1S/C6H9F3N2/c1-5(2-10)3-11-4-6(7,8)9/h5,11H,3-4H2,1H3
InChIKeyICQVURMNEYYLKD-UHFFFAOYSA-N
XLogP1.30
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.15
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(2,2,2-trifluoroethylamino)propanenitrile?
The IUPAC name of 2-methyl-3-(2,2,2-trifluoroethylamino)propanenitrile (CID 43242640) is 2-methyl-3-(2,2,2-trifluoroethylamino)propanenitrile.
What is the SMILES notation for 2-methyl-3-(2,2,2-trifluoroethylamino)propanenitrile?
The canonical SMILES for 2-methyl-3-(2,2,2-trifluoroethylamino)propanenitrile is CC(C#N)CNCC(F)(F)F.
What is the InChIKey of 2-methyl-3-(2,2,2-trifluoroethylamino)propanenitrile?
The InChIKey is ICQVURMNEYYLKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F3N2/c1-5(2-10)3-11-4-6(7,8)9/h5,11H,3-4H2,1H3.
What are the key properties of 2-methyl-3-(2,2,2-trifluoroethylamino)propanenitrile?
2-methyl-3-(2,2,2-trifluoroethylamino)propanenitrile has a molecular weight of 166.15 g/mol, XLogP of 1.30, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(2,2,2-trifluoroethylamino)propanenitrile is sourced from PubChem (CID 43242640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).