4,4,4-trifluoro-2-methyl-2-(methylamino)butanenitrile

C6H9F3N2 — CID 118104166

IUPAC4,4,4-trifluoro-2-methyl-2-(methylamino)butanenitrile
SMILESCNC(C)(C#N)CC(F)(F)F
InChIInChI=1S/C6H9F3N2/c1-5(4-10,11-2)3-6(7,8)9/h11H,3H2,1-2H3
InChIKeyPXGCZOWLICVNSY-UHFFFAOYSA-N
MW166.15 g/mol
LogP1.44
Rot. Bonds2

About 4,4,4-trifluoro-2-methyl-2-(methylamino)butanenitrile

4,4,4-trifluoro-2-methyl-2-(methylamino)butanenitrile (PubChem CID 118104166) has the molecular formula C6H9F3N2 and a molecular weight of 166.15 g/mol. Its IUPAC name is 4,4,4-trifluoro-2-methyl-2-(methylamino)butanenitrile.

Molecular Properties

Compound Name4,4,4-trifluoro-2-methyl-2-(methylamino)butanenitrile
PubChem CID118104166
Molecular FormulaC6H9F3N2
Molecular Weight166.15 g/mol
Exact Mass166.07
IUPAC Name4,4,4-trifluoro-2-methyl-2-(methylamino)butanenitrile
SMILESCNC(C)(C#N)CC(F)(F)F
InChIInChI=1S/C6H9F3N2/c1-5(4-10,11-2)3-6(7,8)9/h11H,3H2,1-2H3
InChIKeyPXGCZOWLICVNSY-UHFFFAOYSA-N
XLogP1.44
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.15
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-2-methyl-2-(methylamino)butanenitrile?
The IUPAC name of 4,4,4-trifluoro-2-methyl-2-(methylamino)butanenitrile (CID 118104166) is 4,4,4-trifluoro-2-methyl-2-(methylamino)butanenitrile.
What is the SMILES notation for 4,4,4-trifluoro-2-methyl-2-(methylamino)butanenitrile?
The canonical SMILES for 4,4,4-trifluoro-2-methyl-2-(methylamino)butanenitrile is CNC(C)(C#N)CC(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-2-methyl-2-(methylamino)butanenitrile?
The InChIKey is PXGCZOWLICVNSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F3N2/c1-5(4-10,11-2)3-6(7,8)9/h11H,3H2,1-2H3.
What are the key properties of 4,4,4-trifluoro-2-methyl-2-(methylamino)butanenitrile?
4,4,4-trifluoro-2-methyl-2-(methylamino)butanenitrile has a molecular weight of 166.15 g/mol, XLogP of 1.44, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-2-methyl-2-(methylamino)butanenitrile is sourced from PubChem (CID 118104166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).