4-[2-(3-fluorophenoxy)ethyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile

C18H13F7N2O — CID 11517033

IUPAC4-[2-(3-fluorophenoxy)ethyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(N(CCOc2cccc(F)c2)CC(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C18H13F7N2O/c19-13-2-1-3-15(8-13)28-7-6-27(11-17(20,21)22)14-5-4-12(10-26)16(9-14)18(23,24)25/h1-5,8-9H,6-7,11H2
InChIKeyQTRCVTWFPATCJD-UHFFFAOYSA-N
MW406.30 g/mol
LogP5.16
Rot. Bonds6

About 4-[2-(3-fluorophenoxy)ethyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile

4-[2-(3-fluorophenoxy)ethyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile (PubChem CID 11517033) has the molecular formula C18H13F7N2O and a molecular weight of 406.30 g/mol. Its IUPAC name is 4-[2-(3-fluorophenoxy)ethyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[2-(3-fluorophenoxy)ethyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile
PubChem CID11517033
Molecular FormulaC18H13F7N2O
Molecular Weight406.30 g/mol
Exact Mass406.09
IUPAC Name4-[2-(3-fluorophenoxy)ethyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(N(CCOc2cccc(F)c2)CC(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C18H13F7N2O/c19-13-2-1-3-15(8-13)28-7-6-27(11-17(20,21)22)14-5-4-12(10-26)16(9-14)18(23,24)25/h1-5,8-9H,6-7,11H2
InChIKeyQTRCVTWFPATCJD-UHFFFAOYSA-N
XLogP5.16
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.30
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-fluorophenoxy)ethyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[2-(3-fluorophenoxy)ethyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile (CID 11517033) is 4-[2-(3-fluorophenoxy)ethyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[2-(3-fluorophenoxy)ethyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[2-(3-fluorophenoxy)ethyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile is N#Cc1ccc(N(CCOc2cccc(F)c2)CC(F)(F)F)cc1C(F)(F)F.
What is the InChIKey of 4-[2-(3-fluorophenoxy)ethyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile?
The InChIKey is QTRCVTWFPATCJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F7N2O/c19-13-2-1-3-15(8-13)28-7-6-27(11-17(20,21)22)14-5-4-12(10-26)16(9-14)18(23,24)25/h1-5,8-9H,6-7,11H2.
What are the key properties of 4-[2-(3-fluorophenoxy)ethyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile?
4-[2-(3-fluorophenoxy)ethyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile has a molecular weight of 406.30 g/mol, XLogP of 5.16, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-fluorophenoxy)ethyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 11517033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).