2-[4-[6-(1,2-dihydroxyethyl)-2-pyridinyl]phenoxy]-5-(trifluoromethyl)benzonitrile

C21H15F3N2O3 — CID 56943306

IUPAC2-[4-[6-(1,2-dihydroxyethyl)-2-pyridinyl]phenoxy]-5-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(C(F)(F)F)ccc1Oc1ccc(-c2cccc(C(O)CO)n2)cc1
InChIInChI=1S/C21H15F3N2O3/c22-21(23,24)15-6-9-20(14(10-15)11-25)29-16-7-4-13(5-8-16)17-2-1-3-18(26-17)19(28)12-27/h1-10,19,27-28H,12H2
InChIKeyIBYVOVYCXRENLI-UHFFFAOYSA-N
MW400.36 g/mol
LogP4.46
Rot. Bonds5

About 2-[4-[6-(1,2-dihydroxyethyl)-2-pyridinyl]phenoxy]-5-(trifluoromethyl)benzonitrile

2-[4-[6-(1,2-dihydroxyethyl)-2-pyridinyl]phenoxy]-5-(trifluoromethyl)benzonitrile (PubChem CID 56943306) has the molecular formula C21H15F3N2O3 and a molecular weight of 400.36 g/mol. Its IUPAC name is 2-[4-[6-(1,2-dihydroxyethyl)-2-pyridinyl]phenoxy]-5-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name2-[4-[6-(1,2-dihydroxyethyl)-2-pyridinyl]phenoxy]-5-(trifluoromethyl)benzonitrile
PubChem CID56943306
Molecular FormulaC21H15F3N2O3
Molecular Weight400.36 g/mol
Exact Mass400.10
IUPAC Name2-[4-[6-(1,2-dihydroxyethyl)-2-pyridinyl]phenoxy]-5-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(C(F)(F)F)ccc1Oc1ccc(-c2cccc(C(O)CO)n2)cc1
InChIInChI=1S/C21H15F3N2O3/c22-21(23,24)15-6-9-20(14(10-15)11-25)29-16-7-4-13(5-8-16)17-2-1-3-18(26-17)19(28)12-27/h1-10,19,27-28H,12H2
InChIKeyIBYVOVYCXRENLI-UHFFFAOYSA-N
XLogP4.46
TPSA86.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.36
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[4-[6-(1,2-dihydroxyethyl)-2-pyridinyl]phenoxy]-5-(trifluoromethyl)benzonitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-(1,2-dihydroxyethyl)-2-pyridinyl]phenoxy]-5-(trifluoromethyl)benzonitrile?
The IUPAC name of 2-[4-[6-(1,2-dihydroxyethyl)-2-pyridinyl]phenoxy]-5-(trifluoromethyl)benzonitrile (CID 56943306) is 2-[4-[6-(1,2-dihydroxyethyl)-2-pyridinyl]phenoxy]-5-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 2-[4-[6-(1,2-dihydroxyethyl)-2-pyridinyl]phenoxy]-5-(trifluoromethyl)benzonitrile?
The canonical SMILES for 2-[4-[6-(1,2-dihydroxyethyl)-2-pyridinyl]phenoxy]-5-(trifluoromethyl)benzonitrile is N#Cc1cc(C(F)(F)F)ccc1Oc1ccc(-c2cccc(C(O)CO)n2)cc1.
What is the InChIKey of 2-[4-[6-(1,2-dihydroxyethyl)-2-pyridinyl]phenoxy]-5-(trifluoromethyl)benzonitrile?
The InChIKey is IBYVOVYCXRENLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N2O3/c22-21(23,24)15-6-9-20(14(10-15)11-25)29-16-7-4-13(5-8-16)17-2-1-3-18(26-17)19(28)12-27/h1-10,19,27-28H,12H2.
What are the key properties of 2-[4-[6-(1,2-dihydroxyethyl)-2-pyridinyl]phenoxy]-5-(trifluoromethyl)benzonitrile?
2-[4-[6-(1,2-dihydroxyethyl)-2-pyridinyl]phenoxy]-5-(trifluoromethyl)benzonitrile has a molecular weight of 400.36 g/mol, XLogP of 4.46, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-(1,2-dihydroxyethyl)-2-pyridinyl]phenoxy]-5-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 56943306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).