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

C21H22F4N2O — CID 11567381

IUPAC4-[2,2-dimethylpropyl-[2-(4-fluorophenoxy)ethyl]amino]-2-(trifluoromethyl)benzonitrile
SMILESCC(C)(C)CN(CCOc1ccc(F)cc1)c1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C21H22F4N2O/c1-20(2,3)14-27(10-11-28-18-8-5-16(22)6-9-18)17-7-4-15(13-26)19(12-17)21(23,24)25/h4-9,12H,10-11,14H2,1-3H3
InChIKeyWEKWQBAHNWJRQV-UHFFFAOYSA-N
MW394.41 g/mol
LogP5.65
Rot. Bonds6

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

4-[2,2-dimethylpropyl-[2-(4-fluorophenoxy)ethyl]amino]-2-(trifluoromethyl)benzonitrile (PubChem CID 11567381) has the molecular formula C21H22F4N2O and a molecular weight of 394.41 g/mol. Its IUPAC name is 4-[2,2-dimethylpropyl-[2-(4-fluorophenoxy)ethyl]amino]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[2,2-dimethylpropyl-[2-(4-fluorophenoxy)ethyl]amino]-2-(trifluoromethyl)benzonitrile
PubChem CID11567381
Molecular FormulaC21H22F4N2O
Molecular Weight394.41 g/mol
Exact Mass394.17
IUPAC Name4-[2,2-dimethylpropyl-[2-(4-fluorophenoxy)ethyl]amino]-2-(trifluoromethyl)benzonitrile
SMILESCC(C)(C)CN(CCOc1ccc(F)cc1)c1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C21H22F4N2O/c1-20(2,3)14-27(10-11-28-18-8-5-16(22)6-9-18)17-7-4-15(13-26)19(12-17)21(23,24)25/h4-9,12H,10-11,14H2,1-3H3
InChIKeyWEKWQBAHNWJRQV-UHFFFAOYSA-N
XLogP5.65
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.41
LogP ≤ 55.65
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-(4-fluorophenoxy)ethyl]amino]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[2,2-dimethylpropyl-[2-(4-fluorophenoxy)ethyl]amino]-2-(trifluoromethyl)benzonitrile (CID 11567381) is 4-[2,2-dimethylpropyl-[2-(4-fluorophenoxy)ethyl]amino]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[2,2-dimethylpropyl-[2-(4-fluorophenoxy)ethyl]amino]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[2,2-dimethylpropyl-[2-(4-fluorophenoxy)ethyl]amino]-2-(trifluoromethyl)benzonitrile is CC(C)(C)CN(CCOc1ccc(F)cc1)c1ccc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of 4-[2,2-dimethylpropyl-[2-(4-fluorophenoxy)ethyl]amino]-2-(trifluoromethyl)benzonitrile?
The InChIKey is WEKWQBAHNWJRQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F4N2O/c1-20(2,3)14-27(10-11-28-18-8-5-16(22)6-9-18)17-7-4-15(13-26)19(12-17)21(23,24)25/h4-9,12H,10-11,14H2,1-3H3.
What are the key properties of 4-[2,2-dimethylpropyl-[2-(4-fluorophenoxy)ethyl]amino]-2-(trifluoromethyl)benzonitrile?
4-[2,2-dimethylpropyl-[2-(4-fluorophenoxy)ethyl]amino]-2-(trifluoromethyl)benzonitrile has a molecular weight of 394.41 g/mol, XLogP of 5.65, 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-(4-fluorophenoxy)ethyl]amino]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 11567381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).