2,2-dimethyl-3-[[2-(trifluoromethoxy)phenyl]methylamino]propanenitrile

C13H15F3N2O — CID 104587087

IUPAC2,2-dimethyl-3-[[2-(trifluoromethoxy)phenyl]methylamino]propanenitrile
SMILESCC(C)(C#N)CNCc1ccccc1OC(F)(F)F
InChIInChI=1S/C13H15F3N2O/c1-12(2,8-17)9-18-7-10-5-3-4-6-11(10)19-13(14,15)16/h3-6,18H,7,9H2,1-2H3
InChIKeyQLEAOOXLYHGFPV-UHFFFAOYSA-N
MW272.27 g/mol
LogP3.22
Rot. Bonds5

About 2,2-dimethyl-3-[[2-(trifluoromethoxy)phenyl]methylamino]propanenitrile

2,2-dimethyl-3-[[2-(trifluoromethoxy)phenyl]methylamino]propanenitrile (PubChem CID 104587087) has the molecular formula C13H15F3N2O and a molecular weight of 272.27 g/mol. Its IUPAC name is 2,2-dimethyl-3-[[2-(trifluoromethoxy)phenyl]methylamino]propanenitrile.

Molecular Properties

Compound Name2,2-dimethyl-3-[[2-(trifluoromethoxy)phenyl]methylamino]propanenitrile
PubChem CID104587087
Molecular FormulaC13H15F3N2O
Molecular Weight272.27 g/mol
Exact Mass272.11
IUPAC Name2,2-dimethyl-3-[[2-(trifluoromethoxy)phenyl]methylamino]propanenitrile
SMILESCC(C)(C#N)CNCc1ccccc1OC(F)(F)F
InChIInChI=1S/C13H15F3N2O/c1-12(2,8-17)9-18-7-10-5-3-4-6-11(10)19-13(14,15)16/h3-6,18H,7,9H2,1-2H3
InChIKeyQLEAOOXLYHGFPV-UHFFFAOYSA-N
XLogP3.22
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.27
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(trifluoromethoxy)phenyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]methanamine
CID 112803590
2,2-dimethyl-3-[(2-methylphenyl)methylamino]propanenitrile
CID 104587184
1-(2-methylphenyl)-N-[[2-(trifluoromethoxy)phenyl]methyl]methanamine
CID 60699442
2,3,3-trimethyl-N-[[2-(trifluoromethoxy)phenyl]methyl]butan-1-amine
CID 83142342
N',N'-dimethyl-N-[[2-(trifluoromethoxy)phenyl]methyl]ethane-1,2-diamine
CID 16775609
1-(1-methylpyrazol-3-yl)-N-[[2-(trifluoromethoxy)phenyl]methyl]methanamine
CID 78920807
3-[(2,3-dimethylphenyl)methylamino]-2,2-dimethylpropanenitrile
CID 104587379
N-[[2-(trifluoromethoxy)phenyl]methyl]hydroxylamine
CID 82684299
N-[[2-(trifluoromethoxy)phenyl]methyl]octan-1-amine
CID 115566606
(E)-N-[[2-(trifluoromethoxy)phenyl]methyl]pent-3-en-1-amine
CID 115629021
1-N,1-N-dimethyl-2-N-[[2-(trifluoromethoxy)phenyl]methyl]propane-1,2-diamine
CID 82945948
1-[[[2-(trifluoromethoxy)phenyl]methylamino]methyl]cyclopentan-1-ol
CID 63932476

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[[2-(trifluoromethoxy)phenyl]methylamino]propanenitrile?
The IUPAC name of 2,2-dimethyl-3-[[2-(trifluoromethoxy)phenyl]methylamino]propanenitrile (CID 104587087) is 2,2-dimethyl-3-[[2-(trifluoromethoxy)phenyl]methylamino]propanenitrile.
What is the SMILES notation for 2,2-dimethyl-3-[[2-(trifluoromethoxy)phenyl]methylamino]propanenitrile?
The canonical SMILES for 2,2-dimethyl-3-[[2-(trifluoromethoxy)phenyl]methylamino]propanenitrile is CC(C)(C#N)CNCc1ccccc1OC(F)(F)F.
What is the InChIKey of 2,2-dimethyl-3-[[2-(trifluoromethoxy)phenyl]methylamino]propanenitrile?
The InChIKey is QLEAOOXLYHGFPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2O/c1-12(2,8-17)9-18-7-10-5-3-4-6-11(10)19-13(14,15)16/h3-6,18H,7,9H2,1-2H3.
What are the key properties of 2,2-dimethyl-3-[[2-(trifluoromethoxy)phenyl]methylamino]propanenitrile?
2,2-dimethyl-3-[[2-(trifluoromethoxy)phenyl]methylamino]propanenitrile has a molecular weight of 272.27 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[[2-(trifluoromethoxy)phenyl]methylamino]propanenitrile is sourced from PubChem (CID 104587087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).