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

C19H13F6N3O — CID 11611326

IUPAC4-[2-(4-cyanophenoxy)ethyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(OCCN(CC(F)(F)F)c2ccc(C#N)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C19H13F6N3O/c20-18(21,22)12-28(7-8-29-16-5-1-13(10-26)2-6-16)15-4-3-14(11-27)17(9-15)19(23,24)25/h1-6,9H,7-8,12H2
InChIKeyMKHVTDOGMODLLJ-UHFFFAOYSA-N
MW413.32 g/mol
LogP4.90
Rot. Bonds6

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

4-[2-(4-cyanophenoxy)ethyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile (PubChem CID 11611326) has the molecular formula C19H13F6N3O and a molecular weight of 413.32 g/mol. Its IUPAC name is 4-[2-(4-cyanophenoxy)ethyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[2-(4-cyanophenoxy)ethyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile
PubChem CID11611326
Molecular FormulaC19H13F6N3O
Molecular Weight413.32 g/mol
Exact Mass413.10
IUPAC Name4-[2-(4-cyanophenoxy)ethyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(OCCN(CC(F)(F)F)c2ccc(C#N)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C19H13F6N3O/c20-18(21,22)12-28(7-8-29-16-5-1-13(10-26)2-6-16)15-4-3-14(11-27)17(9-15)19(23,24)25/h1-6,9H,7-8,12H2
InChIKeyMKHVTDOGMODLLJ-UHFFFAOYSA-N
XLogP4.90
TPSA60.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.32
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-cyanophenoxy)ethyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[2-(4-cyanophenoxy)ethyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile (CID 11611326) is 4-[2-(4-cyanophenoxy)ethyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[2-(4-cyanophenoxy)ethyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[2-(4-cyanophenoxy)ethyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile is N#Cc1ccc(OCCN(CC(F)(F)F)c2ccc(C#N)c(C(F)(F)F)c2)cc1.
What is the InChIKey of 4-[2-(4-cyanophenoxy)ethyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile?
The InChIKey is MKHVTDOGMODLLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F6N3O/c20-18(21,22)12-28(7-8-29-16-5-1-13(10-26)2-6-16)15-4-3-14(11-27)17(9-15)19(23,24)25/h1-6,9H,7-8,12H2.
What are the key properties of 4-[2-(4-cyanophenoxy)ethyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile?
4-[2-(4-cyanophenoxy)ethyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile has a molecular weight of 413.32 g/mol, XLogP of 4.90, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-cyanophenoxy)ethyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 11611326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).