4,4,4-trifluoro-3-(methylamino)butanenitrile

C5H7F3N2 — CID 123554729

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

About 4,4,4-trifluoro-3-(methylamino)butanenitrile

4,4,4-trifluoro-3-(methylamino)butanenitrile (PubChem CID 123554729) has the molecular formula C5H7F3N2 and a molecular weight of 152.12 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-(methylamino)butanenitrile.

Molecular Properties

Compound Name4,4,4-trifluoro-3-(methylamino)butanenitrile
PubChem CID123554729
Molecular FormulaC5H7F3N2
Molecular Weight152.12 g/mol
Exact Mass152.06
IUPAC Name4,4,4-trifluoro-3-(methylamino)butanenitrile
SMILESCNC(CC#N)C(F)(F)F
InChIInChI=1S/C5H7F3N2/c1-10-4(2-3-9)5(6,7)8/h4,10H,2H2,1H3
InChIKeyIMDZNLPULLRJCN-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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Related Compounds

3-(Cyclopropylamino)-4,4,4-trifluorobutanenitrile
CID 132327968
3-Fluoro-2-(methylamino)butanenitrile
CID 338883
2-(2,2,2-Trifluoroethylamino)pentanenitrile
CID 57313657
2-(2,2,2-Trifluoroethylamino)propanenitrile
CID 60997576
2-(2,2,2-Trifluoroethylamino)butanenitrile
CID 60997695
3-Methyl-2-(2,2,2-trifluoroethylamino)butanenitrile
CID 61317694
3-(1,1-Difluoropropan-2-ylamino)propanenitrile
CID 102868148
3-(4,4,4-Trifluorobutan-2-ylamino)propanenitrile
CID 107168026
2-Amino-3-(2,2,2-trifluoroethylamino)butanedinitrile
CID 118147408
4,4,4-Trifluoro-2-(methylamino)butanenitrile
CID 123969796
3-(2-Fluoroethylamino)butanenitrile
CID 126973653
2-(3-Fluoropropylamino)propanenitrile
CID 129101667

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-3-(methylamino)butanenitrile?
The IUPAC name of 4,4,4-trifluoro-3-(methylamino)butanenitrile (CID 123554729) is 4,4,4-trifluoro-3-(methylamino)butanenitrile.
What is the SMILES notation for 4,4,4-trifluoro-3-(methylamino)butanenitrile?
The canonical SMILES for 4,4,4-trifluoro-3-(methylamino)butanenitrile is CNC(CC#N)C(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-3-(methylamino)butanenitrile?
The InChIKey is IMDZNLPULLRJCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7F3N2/c1-10-4(2-3-9)5(6,7)8/h4,10H,2H2,1H3.
What are the key properties of 4,4,4-trifluoro-3-(methylamino)butanenitrile?
4,4,4-trifluoro-3-(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-3-(methylamino)butanenitrile is sourced from PubChem (CID 123554729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).