4-[2,2-dimethylpropyl(2-phenoxyethyl)amino]-2-(trifluoromethyl)benzonitrile

C21H23F3N2O — CID 11653704

IUPAC4-[2,2-dimethylpropyl(2-phenoxyethyl)amino]-2-(trifluoromethyl)benzonitrile
SMILESCC(C)(C)CN(CCOc1ccccc1)c1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C21H23F3N2O/c1-20(2,3)15-26(11-12-27-18-7-5-4-6-8-18)17-10-9-16(14-25)19(13-17)21(22,23)24/h4-10,13H,11-12,15H2,1-3H3
InChIKeyWAXLKZCVSMLJOQ-UHFFFAOYSA-N
MW376.42 g/mol
LogP5.51
Rot. Bonds6

About 4-[2,2-dimethylpropyl(2-phenoxyethyl)amino]-2-(trifluoromethyl)benzonitrile

4-[2,2-dimethylpropyl(2-phenoxyethyl)amino]-2-(trifluoromethyl)benzonitrile (PubChem CID 11653704) has the molecular formula C21H23F3N2O and a molecular weight of 376.42 g/mol. Its IUPAC name is 4-[2,2-dimethylpropyl(2-phenoxyethyl)amino]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[2,2-dimethylpropyl(2-phenoxyethyl)amino]-2-(trifluoromethyl)benzonitrile
PubChem CID11653704
Molecular FormulaC21H23F3N2O
Molecular Weight376.42 g/mol
Exact Mass376.18
IUPAC Name4-[2,2-dimethylpropyl(2-phenoxyethyl)amino]-2-(trifluoromethyl)benzonitrile
SMILESCC(C)(C)CN(CCOc1ccccc1)c1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C21H23F3N2O/c1-20(2,3)15-26(11-12-27-18-7-5-4-6-8-18)17-10-9-16(14-25)19(13-17)21(22,23)24/h4-10,13H,11-12,15H2,1-3H3
InChIKeyWAXLKZCVSMLJOQ-UHFFFAOYSA-N
XLogP5.51
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.42
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2,2-dimethylpropyl(2-phenoxyethyl)amino]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[2,2-dimethylpropyl(2-phenoxyethyl)amino]-2-(trifluoromethyl)benzonitrile (CID 11653704) is 4-[2,2-dimethylpropyl(2-phenoxyethyl)amino]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[2,2-dimethylpropyl(2-phenoxyethyl)amino]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[2,2-dimethylpropyl(2-phenoxyethyl)amino]-2-(trifluoromethyl)benzonitrile is CC(C)(C)CN(CCOc1ccccc1)c1ccc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of 4-[2,2-dimethylpropyl(2-phenoxyethyl)amino]-2-(trifluoromethyl)benzonitrile?
The InChIKey is WAXLKZCVSMLJOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N2O/c1-20(2,3)15-26(11-12-27-18-7-5-4-6-8-18)17-10-9-16(14-25)19(13-17)21(22,23)24/h4-10,13H,11-12,15H2,1-3H3.
What are the key properties of 4-[2,2-dimethylpropyl(2-phenoxyethyl)amino]-2-(trifluoromethyl)benzonitrile?
4-[2,2-dimethylpropyl(2-phenoxyethyl)amino]-2-(trifluoromethyl)benzonitrile has a molecular weight of 376.42 g/mol, XLogP of 5.51, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,2-dimethylpropyl(2-phenoxyethyl)amino]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 11653704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).