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

C5H7F3N2 — CID 123969796

IUPAC4,4,4-trifluoro-2-(methylamino)butanenitrile
SMILESCNC(C#N)CC(F)(F)F
InChIInChI=1S/C5H7F3N2/c1-10-4(3-9)2-5(6,7)8/h4,10H,2H2,1H3
InChIKeyCTKCFYIXTSROQM-UHFFFAOYSA-N
MW152.12 g/mol
LogP1.05
Rot. Bonds2

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

4,4,4-trifluoro-2-(methylamino)butanenitrile (PubChem CID 123969796) has the molecular formula C5H7F3N2 and a molecular weight of 152.12 g/mol. Its IUPAC name is 4,4,4-trifluoro-2-(methylamino)butanenitrile.

Molecular Properties

Compound Name4,4,4-trifluoro-2-(methylamino)butanenitrile
PubChem CID123969796
Molecular FormulaC5H7F3N2
Molecular Weight152.12 g/mol
Exact Mass152.06
IUPAC Name4,4,4-trifluoro-2-(methylamino)butanenitrile
SMILESCNC(C#N)CC(F)(F)F
InChIInChI=1S/C5H7F3N2/c1-10-4(3-9)2-5(6,7)8/h4,10H,2H2,1H3
InChIKeyCTKCFYIXTSROQM-UHFFFAOYSA-N
XLogP1.05
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.12
LogP ≤ 51.05
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-(methylamino)butanenitrile?
The IUPAC name of 4,4,4-trifluoro-2-(methylamino)butanenitrile (CID 123969796) is 4,4,4-trifluoro-2-(methylamino)butanenitrile.
What is the SMILES notation for 4,4,4-trifluoro-2-(methylamino)butanenitrile?
The canonical SMILES for 4,4,4-trifluoro-2-(methylamino)butanenitrile is CNC(C#N)CC(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-2-(methylamino)butanenitrile?
The InChIKey is CTKCFYIXTSROQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7F3N2/c1-10-4(3-9)2-5(6,7)8/h4,10H,2H2,1H3.
What are the key properties of 4,4,4-trifluoro-2-(methylamino)butanenitrile?
4,4,4-trifluoro-2-(methylamino)butanenitrile has a molecular weight of 152.12 g/mol, XLogP of 1.05, 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-(methylamino)butanenitrile is sourced from PubChem (CID 123969796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).