2-methyl-3-[[3-(trifluoromethyl)phenyl]methylamino]propanenitrile

C12H13F3N2 — CID 43242659

IUPAC2-methyl-3-[[3-(trifluoromethyl)phenyl]methylamino]propanenitrile
SMILESCC(C#N)CNCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H13F3N2/c1-9(6-16)7-17-8-10-3-2-4-11(5-10)12(13,14)15/h2-5,9,17H,7-8H2,1H3
InChIKeyMDBXDPCIGXKSKS-UHFFFAOYSA-N
MW242.24 g/mol
LogP2.95
Rot. Bonds4

About 2-methyl-3-[[3-(trifluoromethyl)phenyl]methylamino]propanenitrile

2-methyl-3-[[3-(trifluoromethyl)phenyl]methylamino]propanenitrile (PubChem CID 43242659) has the molecular formula C12H13F3N2 and a molecular weight of 242.24 g/mol. Its IUPAC name is 2-methyl-3-[[3-(trifluoromethyl)phenyl]methylamino]propanenitrile.

Molecular Properties

Compound Name2-methyl-3-[[3-(trifluoromethyl)phenyl]methylamino]propanenitrile
PubChem CID43242659
Molecular FormulaC12H13F3N2
Molecular Weight242.24 g/mol
Exact Mass242.10
IUPAC Name2-methyl-3-[[3-(trifluoromethyl)phenyl]methylamino]propanenitrile
SMILESCC(C#N)CNCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H13F3N2/c1-9(6-16)7-17-8-10-3-2-4-11(5-10)12(13,14)15/h2-5,9,17H,7-8H2,1H3
InChIKeyMDBXDPCIGXKSKS-UHFFFAOYSA-N
XLogP2.95
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.24
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[[3-(hydroxymethyl)phenyl]methylamino]-2-methylpropanenitrile
CID 107230612
4-chloro-2-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]butan-1-amine
CID 66089921
2-methyl-3-[1-[3-(trifluoromethyl)phenyl]ethylamino]propanenitrile
CID 55023215
2,2-diethoxy-N-[[3-(trifluoromethyl)phenyl]methyl]ethanamine
CID 78910480
(2S)-1-amino-3-[[3-(trifluoromethyl)phenyl]methylamino]propan-2-ol
CID 70832697
3-[(2-cyanopropylamino)methyl]benzamide
CID 63277351
N-methyl-1-[3-(trifluoromethyl)phenyl]methanamine;molecular hydrogen
CID 145483676
3-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]butan-2-amine
CID 43177982
2-[[3-(trifluoromethyl)phenyl]methyl]propanedinitrile
CID 56649771
3-[(4-fluorophenyl)methylamino]-2-methylpropanenitrile
CID 43242616
(2R,3S)-3-benzyl-5-methyl-1-[[3-(trifluoromethyl)phenyl]methylamino]hexan-2-ol
CID 123280578
1-(4-fluorophenyl)-2-[[3-(trifluoromethyl)phenyl]methylamino]ethanol
CID 134033677

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[[3-(trifluoromethyl)phenyl]methylamino]propanenitrile?
The IUPAC name of 2-methyl-3-[[3-(trifluoromethyl)phenyl]methylamino]propanenitrile (CID 43242659) is 2-methyl-3-[[3-(trifluoromethyl)phenyl]methylamino]propanenitrile.
What is the SMILES notation for 2-methyl-3-[[3-(trifluoromethyl)phenyl]methylamino]propanenitrile?
The canonical SMILES for 2-methyl-3-[[3-(trifluoromethyl)phenyl]methylamino]propanenitrile is CC(C#N)CNCc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-methyl-3-[[3-(trifluoromethyl)phenyl]methylamino]propanenitrile?
The InChIKey is MDBXDPCIGXKSKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2/c1-9(6-16)7-17-8-10-3-2-4-11(5-10)12(13,14)15/h2-5,9,17H,7-8H2,1H3.
What are the key properties of 2-methyl-3-[[3-(trifluoromethyl)phenyl]methylamino]propanenitrile?
2-methyl-3-[[3-(trifluoromethyl)phenyl]methylamino]propanenitrile has a molecular weight of 242.24 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[[3-(trifluoromethyl)phenyl]methylamino]propanenitrile is sourced from PubChem (CID 43242659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).