2-[[2-cyanoethyl(2-methylpropyl)amino]methyl]-3,3,3-trifluoropropanenitrile

C11H16F3N3 — CID 103367843

IUPAC2-[[2-cyanoethyl(2-methylpropyl)amino]methyl]-3,3,3-trifluoropropanenitrile
SMILESCC(C)CN(CCC#N)CC(C#N)C(F)(F)F
InChIInChI=1S/C11H16F3N3/c1-9(2)7-17(5-3-4-15)8-10(6-16)11(12,13)14/h9-10H,3,5,7-8H2,1-2H3
InChIKeyXAWHTQQTSRUGRR-UHFFFAOYSA-N
MW247.26 g/mol
LogP2.56
Rot. Bonds6

About 2-[[2-cyanoethyl(2-methylpropyl)amino]methyl]-3,3,3-trifluoropropanenitrile

2-[[2-cyanoethyl(2-methylpropyl)amino]methyl]-3,3,3-trifluoropropanenitrile (PubChem CID 103367843) has the molecular formula C11H16F3N3 and a molecular weight of 247.26 g/mol. Its IUPAC name is 2-[[2-cyanoethyl(2-methylpropyl)amino]methyl]-3,3,3-trifluoropropanenitrile.

Molecular Properties

Compound Name2-[[2-cyanoethyl(2-methylpropyl)amino]methyl]-3,3,3-trifluoropropanenitrile
PubChem CID103367843
Molecular FormulaC11H16F3N3
Molecular Weight247.26 g/mol
Exact Mass247.13
IUPAC Name2-[[2-cyanoethyl(2-methylpropyl)amino]methyl]-3,3,3-trifluoropropanenitrile
SMILESCC(C)CN(CCC#N)CC(C#N)C(F)(F)F
InChIInChI=1S/C11H16F3N3/c1-9(2)7-17(5-3-4-15)8-10(6-16)11(12,13)14/h9-10H,3,5,7-8H2,1-2H3
InChIKeyXAWHTQQTSRUGRR-UHFFFAOYSA-N
XLogP2.56
TPSA50.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.26
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-methylpropyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]propanenitrile
CID 63900625
5-[2-cyanoethyl(2-methylpropyl)amino]pentanenitrile
CID 55028946
4-[2-cyanoethyl(2-methylpropyl)amino]-3-hydroxybutanoic acid
CID 82770891
3-[2-[(2-methylpropan-2-yl)oxy]ethyl-(2-methylpropyl)amino]propanenitrile
CID 112692573
3-[dodecyl(2-methylpropyl)amino]propanenitrile
CID 63517908
3-[2-methylpropyl(octyl)amino]propanenitrile
CID 63516603
2-[(2-cyano-3,3,3-trifluoropropyl)-propylamino]acetic acid
CID 103371515
3-[2-cyanoethyl(2-methylpropyl)amino]-2,2-dimethylpropanoic acid
CID 79623580
3-[ethyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]propanenitrile
CID 63900827
3-[2-ethylsulfanylethyl(2-methylpropyl)amino]propanenitrile
CID 115647789
3-[4-chlorobut-2-enyl(2-methylpropyl)amino]propanenitrile
CID 77051854
N-tert-butyl-2-[2-cyanoethyl(2-methylpropyl)amino]acetamide
CID 54940342

Frequently Asked Questions

What is the IUPAC name of 2-[[2-cyanoethyl(2-methylpropyl)amino]methyl]-3,3,3-trifluoropropanenitrile?
The IUPAC name of 2-[[2-cyanoethyl(2-methylpropyl)amino]methyl]-3,3,3-trifluoropropanenitrile (CID 103367843) is 2-[[2-cyanoethyl(2-methylpropyl)amino]methyl]-3,3,3-trifluoropropanenitrile.
What is the SMILES notation for 2-[[2-cyanoethyl(2-methylpropyl)amino]methyl]-3,3,3-trifluoropropanenitrile?
The canonical SMILES for 2-[[2-cyanoethyl(2-methylpropyl)amino]methyl]-3,3,3-trifluoropropanenitrile is CC(C)CN(CCC#N)CC(C#N)C(F)(F)F.
What is the InChIKey of 2-[[2-cyanoethyl(2-methylpropyl)amino]methyl]-3,3,3-trifluoropropanenitrile?
The InChIKey is XAWHTQQTSRUGRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3N3/c1-9(2)7-17(5-3-4-15)8-10(6-16)11(12,13)14/h9-10H,3,5,7-8H2,1-2H3.
What are the key properties of 2-[[2-cyanoethyl(2-methylpropyl)amino]methyl]-3,3,3-trifluoropropanenitrile?
2-[[2-cyanoethyl(2-methylpropyl)amino]methyl]-3,3,3-trifluoropropanenitrile has a molecular weight of 247.26 g/mol, XLogP of 2.56, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-cyanoethyl(2-methylpropyl)amino]methyl]-3,3,3-trifluoropropanenitrile is sourced from PubChem (CID 103367843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).