5-[2-(2-chloropyrimidin-4-yl)oxyethyl]-2-[4-chloro-3-(trifluoromethyl)phenoxy]benzonitrile

C20H12Cl2F3N3O2 — CID 88535220

IUPAC5-[2-(2-chloropyrimidin-4-yl)oxyethyl]-2-[4-chloro-3-(trifluoromethyl)phenoxy]benzonitrile
SMILESN#Cc1cc(CCOc2ccnc(Cl)n2)ccc1Oc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C20H12Cl2F3N3O2/c21-16-3-2-14(10-15(16)20(23,24)25)30-17-4-1-12(9-13(17)11-26)6-8-29-18-5-7-27-19(22)28-18/h1-5,7,9-10H,6,8H2
InChIKeyLEWIBOCNCCOOFQ-UHFFFAOYSA-N
MW454.24 g/mol
LogP6.09
Rot. Bonds6

About 5-[2-(2-chloropyrimidin-4-yl)oxyethyl]-2-[4-chloro-3-(trifluoromethyl)phenoxy]benzonitrile

5-[2-(2-chloropyrimidin-4-yl)oxyethyl]-2-[4-chloro-3-(trifluoromethyl)phenoxy]benzonitrile (PubChem CID 88535220) has the molecular formula C20H12Cl2F3N3O2 and a molecular weight of 454.24 g/mol. Its IUPAC name is 5-[2-(2-chloropyrimidin-4-yl)oxyethyl]-2-[4-chloro-3-(trifluoromethyl)phenoxy]benzonitrile.

Molecular Properties

Compound Name5-[2-(2-chloropyrimidin-4-yl)oxyethyl]-2-[4-chloro-3-(trifluoromethyl)phenoxy]benzonitrile
PubChem CID88535220
Molecular FormulaC20H12Cl2F3N3O2
Molecular Weight454.24 g/mol
Exact Mass453.03
IUPAC Name5-[2-(2-chloropyrimidin-4-yl)oxyethyl]-2-[4-chloro-3-(trifluoromethyl)phenoxy]benzonitrile
SMILESN#Cc1cc(CCOc2ccnc(Cl)n2)ccc1Oc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C20H12Cl2F3N3O2/c21-16-3-2-14(10-15(16)20(23,24)25)30-17-4-1-12(9-13(17)11-26)6-8-29-18-5-7-27-19(22)28-18/h1-5,7,9-10H,6,8H2
InChIKeyLEWIBOCNCCOOFQ-UHFFFAOYSA-N
XLogP6.09
TPSA68.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.24
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-[2-(2-chloropyrimidin-4-yl)oxyethyl]-2-[4-chloro-3-(trifluoromethyl)phenoxy]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-chloro-3-(trifluoromethyl)phenoxy]-5-[2-[[5-[(1-methylpyrazol-4-yl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]ethyl]benzonitrile
CID 67774980
4-(2-chloro-5-methylphenoxy)-2-(trifluoromethyl)benzonitrile
CID 43364396
4-(2,5-dichlorophenoxy)-2-(trifluoromethyl)benzonitrile
CID 43320716
2-[4-chloro-3-(trifluoromethyl)phenyl]ethyl cyanate
CID 141397499
2-[4-chloro-3-(trifluoromethyl)phenoxy]-5-[(9-methyl-6-oxo-11-oxa-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-4-yl)oxymethyl]benzonitrile
CID 167344136
2-(4-chloro-3-methylphenoxy)-5-(2-iodoethyl)benzonitrile
CID 67952533
5-(2-hydroxyethyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]oxy]benzonitrile
CID 66825743
2,5-dichloro-4-[2-[6-[4-chloro-3-(trifluoromethyl)phenoxy]-5-fluoro-3-pyridinyl]ethoxy]pyrimidine
CID 88532884
[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3-(trifluoromethyl)phenyl]methanol
CID 122695284
4-[4-(bromomethyl)phenoxy]-1-chloro-2-(trifluoromethyl)benzene
CID 67775976
4-[3-[4-cyano-3-(trifluoromethyl)phenoxy]propoxy]-2-(trifluoromethyl)benzonitrile
CID 11546106
4-[4-chloro-3-(trifluoromethyl)phenoxy]pyrimidine
CID 117061351

Frequently Asked Questions

What is the IUPAC name of 5-[2-(2-chloropyrimidin-4-yl)oxyethyl]-2-[4-chloro-3-(trifluoromethyl)phenoxy]benzonitrile?
The IUPAC name of 5-[2-(2-chloropyrimidin-4-yl)oxyethyl]-2-[4-chloro-3-(trifluoromethyl)phenoxy]benzonitrile (CID 88535220) is 5-[2-(2-chloropyrimidin-4-yl)oxyethyl]-2-[4-chloro-3-(trifluoromethyl)phenoxy]benzonitrile.
What is the SMILES notation for 5-[2-(2-chloropyrimidin-4-yl)oxyethyl]-2-[4-chloro-3-(trifluoromethyl)phenoxy]benzonitrile?
The canonical SMILES for 5-[2-(2-chloropyrimidin-4-yl)oxyethyl]-2-[4-chloro-3-(trifluoromethyl)phenoxy]benzonitrile is N#Cc1cc(CCOc2ccnc(Cl)n2)ccc1Oc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 5-[2-(2-chloropyrimidin-4-yl)oxyethyl]-2-[4-chloro-3-(trifluoromethyl)phenoxy]benzonitrile?
The InChIKey is LEWIBOCNCCOOFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12Cl2F3N3O2/c21-16-3-2-14(10-15(16)20(23,24)25)30-17-4-1-12(9-13(17)11-26)6-8-29-18-5-7-27-19(22)28-18/h1-5,7,9-10H,6,8H2.
What are the key properties of 5-[2-(2-chloropyrimidin-4-yl)oxyethyl]-2-[4-chloro-3-(trifluoromethyl)phenoxy]benzonitrile?
5-[2-(2-chloropyrimidin-4-yl)oxyethyl]-2-[4-chloro-3-(trifluoromethyl)phenoxy]benzonitrile has a molecular weight of 454.24 g/mol, XLogP of 6.09, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2-chloropyrimidin-4-yl)oxyethyl]-2-[4-chloro-3-(trifluoromethyl)phenoxy]benzonitrile is sourced from PubChem (CID 88535220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).