4-[2-(4-chloro-3-fluorophenoxy)ethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-(trifluoromethyl)benzonitrile

C24H16ClF7N2O — CID 44524665

IUPAC4-[2-(4-chloro-3-fluorophenoxy)ethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(N(CCOc2ccc(Cl)c(F)c2)Cc2ccccc2C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C24H16ClF7N2O/c25-21-8-7-18(12-22(21)26)35-10-9-34(14-16-3-1-2-4-19(16)23(27,28)29)17-6-5-15(13-33)20(11-17)24(30,31)32/h1-8,11-12H,9-10,14H2
InChIKeyIIDKXLJEXXAHLT-UHFFFAOYSA-N
MW516.84 g/mol
LogP7.47
Rot. Bonds7

About 4-[2-(4-chloro-3-fluorophenoxy)ethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-(trifluoromethyl)benzonitrile

4-[2-(4-chloro-3-fluorophenoxy)ethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-(trifluoromethyl)benzonitrile (PubChem CID 44524665) has the molecular formula C24H16ClF7N2O and a molecular weight of 516.84 g/mol. Its IUPAC name is 4-[2-(4-chloro-3-fluorophenoxy)ethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[2-(4-chloro-3-fluorophenoxy)ethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-(trifluoromethyl)benzonitrile
PubChem CID44524665
Molecular FormulaC24H16ClF7N2O
Molecular Weight516.84 g/mol
Exact Mass516.08
IUPAC Name4-[2-(4-chloro-3-fluorophenoxy)ethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(N(CCOc2ccc(Cl)c(F)c2)Cc2ccccc2C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C24H16ClF7N2O/c25-21-8-7-18(12-22(21)26)35-10-9-34(14-16-3-1-2-4-19(16)23(27,28)29)17-6-5-15(13-33)20(11-17)24(30,31)32/h1-8,11-12H,9-10,14H2
InChIKeyIIDKXLJEXXAHLT-UHFFFAOYSA-N
XLogP7.47
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.84
LogP ≤ 57.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-chloro-3-fluorophenoxy)ethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[2-(4-chloro-3-fluorophenoxy)ethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-(trifluoromethyl)benzonitrile (CID 44524665) is 4-[2-(4-chloro-3-fluorophenoxy)ethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[2-(4-chloro-3-fluorophenoxy)ethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[2-(4-chloro-3-fluorophenoxy)ethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-(trifluoromethyl)benzonitrile is N#Cc1ccc(N(CCOc2ccc(Cl)c(F)c2)Cc2ccccc2C(F)(F)F)cc1C(F)(F)F.
What is the InChIKey of 4-[2-(4-chloro-3-fluorophenoxy)ethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-(trifluoromethyl)benzonitrile?
The InChIKey is IIDKXLJEXXAHLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16ClF7N2O/c25-21-8-7-18(12-22(21)26)35-10-9-34(14-16-3-1-2-4-19(16)23(27,28)29)17-6-5-15(13-33)20(11-17)24(30,31)32/h1-8,11-12H,9-10,14H2.
What are the key properties of 4-[2-(4-chloro-3-fluorophenoxy)ethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-(trifluoromethyl)benzonitrile?
4-[2-(4-chloro-3-fluorophenoxy)ethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-(trifluoromethyl)benzonitrile has a molecular weight of 516.84 g/mol, XLogP of 7.47, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-chloro-3-fluorophenoxy)ethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 44524665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).