2-methyl-3-[1-[4-(trifluoromethyl)phenyl]ethylamino]propanenitrile

C13H15F3N2 — CID 62647085

IUPAC2-methyl-3-[1-[4-(trifluoromethyl)phenyl]ethylamino]propanenitrile
SMILESCC(C#N)CNC(C)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H15F3N2/c1-9(7-17)8-18-10(2)11-3-5-12(6-4-11)13(14,15)16/h3-6,9-10,18H,8H2,1-2H3
InChIKeyILLRYPSZMYQSPV-UHFFFAOYSA-N
MW256.27 g/mol
LogP3.52
Rot. Bonds4

About 2-methyl-3-[1-[4-(trifluoromethyl)phenyl]ethylamino]propanenitrile

2-methyl-3-[1-[4-(trifluoromethyl)phenyl]ethylamino]propanenitrile (PubChem CID 62647085) has the molecular formula C13H15F3N2 and a molecular weight of 256.27 g/mol. Its IUPAC name is 2-methyl-3-[1-[4-(trifluoromethyl)phenyl]ethylamino]propanenitrile.

Molecular Properties

Compound Name2-methyl-3-[1-[4-(trifluoromethyl)phenyl]ethylamino]propanenitrile
PubChem CID62647085
Molecular FormulaC13H15F3N2
Molecular Weight256.27 g/mol
Exact Mass256.12
IUPAC Name2-methyl-3-[1-[4-(trifluoromethyl)phenyl]ethylamino]propanenitrile
SMILESCC(C#N)CNC(C)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H15F3N2/c1-9(7-17)8-18-10(2)11-3-5-12(6-4-11)13(14,15)16/h3-6,9-10,18H,8H2,1-2H3
InChIKeyILLRYPSZMYQSPV-UHFFFAOYSA-N
XLogP3.52
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.27
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[1-[4-(trifluoromethyl)phenyl]ethylamino]acetonitrile
CID 86782131
2-methyl-3-[1-[3-(trifluoromethyl)phenyl]ethylamino]propanenitrile
CID 55023215
(2S)-2-methyl-3-[[(1S)-1-(4-propan-2-ylphenyl)ethyl]amino]propanenitrile
CID 94161296
2-methyl-3-[1-[4-(2-methylpropyl)phenyl]ethylamino]propanenitrile
CID 60647965
2-[4-(trifluoromethyl)phenyl]butanenitrile
CID 66855883
3-[[(1S)-1-(3-fluorophenyl)ethyl]amino]-2-methylpropanenitrile
CID 81365817
3-[[1-[4-(trifluoromethyl)phenyl]ethylamino]methyl]benzonitrile
CID 42955451
2-methyl-N-[1-[4-(trifluoromethyl)phenyl]ethyl]prop-2-en-1-amine
CID 115900097
3-[1-(4-fluoro-3-methoxyphenyl)ethylamino]-2-methylpropanenitrile
CID 83076076
4-[1-[(2-cyano-3,3,3-trifluoropropyl)amino]ethyl]benzonitrile
CID 103367077
(3S)-3-[4-(trifluoromethyl)phenyl]butanenitrile
CID 124509787
3-[1-(9H-fluoren-2-yl)ethylamino]-2-methylpropanenitrile
CID 62645655

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[1-[4-(trifluoromethyl)phenyl]ethylamino]propanenitrile?
The IUPAC name of 2-methyl-3-[1-[4-(trifluoromethyl)phenyl]ethylamino]propanenitrile (CID 62647085) is 2-methyl-3-[1-[4-(trifluoromethyl)phenyl]ethylamino]propanenitrile.
What is the SMILES notation for 2-methyl-3-[1-[4-(trifluoromethyl)phenyl]ethylamino]propanenitrile?
The canonical SMILES for 2-methyl-3-[1-[4-(trifluoromethyl)phenyl]ethylamino]propanenitrile is CC(C#N)CNC(C)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-methyl-3-[1-[4-(trifluoromethyl)phenyl]ethylamino]propanenitrile?
The InChIKey is ILLRYPSZMYQSPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2/c1-9(7-17)8-18-10(2)11-3-5-12(6-4-11)13(14,15)16/h3-6,9-10,18H,8H2,1-2H3.
What are the key properties of 2-methyl-3-[1-[4-(trifluoromethyl)phenyl]ethylamino]propanenitrile?
2-methyl-3-[1-[4-(trifluoromethyl)phenyl]ethylamino]propanenitrile has a molecular weight of 256.27 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[1-[4-(trifluoromethyl)phenyl]ethylamino]propanenitrile is sourced from PubChem (CID 62647085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).