3-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]benzonitrile

C13H15F3N2 — CID 55010940

IUPAC3-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]benzonitrile
SMILESCC(C)N(Cc1cccc(C#N)c1)CC(F)(F)F
InChIInChI=1S/C13H15F3N2/c1-10(2)18(9-13(14,15)16)8-12-5-3-4-11(6-12)7-17/h3-6,10H,8-9H2,1-2H3
InChIKeyADZWMXKBBMGTMD-UHFFFAOYSA-N
MW256.27 g/mol
LogP3.33
Rot. Bonds4

About 3-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]benzonitrile

3-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]benzonitrile (PubChem CID 55010940) has the molecular formula C13H15F3N2 and a molecular weight of 256.27 g/mol. Its IUPAC name is 3-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]benzonitrile
PubChem CID55010940
Molecular FormulaC13H15F3N2
Molecular Weight256.27 g/mol
Exact Mass256.12
IUPAC Name3-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]benzonitrile
SMILESCC(C)N(Cc1cccc(C#N)c1)CC(F)(F)F
InChIInChI=1S/C13H15F3N2/c1-10(2)18(9-13(14,15)16)8-12-5-3-4-11(6-12)7-17/h3-6,10H,8-9H2,1-2H3
InChIKeyADZWMXKBBMGTMD-UHFFFAOYSA-N
XLogP3.33
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.27
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-[[(3-aminophenyl)methyl-propan-2-ylamino]methyl]benzonitrile
CID 43460263
3-[[butan-2-yl(ethyl)amino]methyl]benzonitrile
CID 43274509
3-[[(2-aminophenyl)methyl-propan-2-ylamino]methyl]benzonitrile
CID 43460439
2-methoxy-4-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]benzonitrile
CID 106788163
3-[[piperidin-4-ylmethyl(propan-2-yl)amino]methyl]benzonitrile
CID 79715783
3-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]benzonitrile
CID 54942878
3-(2-fluoropropyl)benzonitrile
CID 117276196
3-[2-(propan-2-ylamino)ethyl]benzonitrile
CID 64865789
3-(2-methylpropyl)benzonitrile
CID 19024755
3-(1,1,1-trifluoropropan-2-yloxymethyl)benzonitrile
CID 66275457
3-[[(6-hydrazinyl-2-pyridinyl)methyl-methylamino]methyl]benzonitrile
CID 79232014
1-[(3-cyanophenyl)methyl]-1-methyl-3-propan-2-ylthiourea
CID 115579207

Frequently Asked Questions

What is the IUPAC name of 3-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]benzonitrile?
The IUPAC name of 3-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]benzonitrile (CID 55010940) is 3-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]benzonitrile.
What is the SMILES notation for 3-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]benzonitrile?
The canonical SMILES for 3-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]benzonitrile is CC(C)N(Cc1cccc(C#N)c1)CC(F)(F)F.
What is the InChIKey of 3-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]benzonitrile?
The InChIKey is ADZWMXKBBMGTMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2/c1-10(2)18(9-13(14,15)16)8-12-5-3-4-11(6-12)7-17/h3-6,10H,8-9H2,1-2H3.
What are the key properties of 3-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]benzonitrile?
3-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]benzonitrile has a molecular weight of 256.27 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]benzonitrile is sourced from PubChem (CID 55010940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).