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

C21H15F3N2O3 — CID 56943308

IUPAC5-[4-[6-(1,2-dihydroxyethyl)-2-pyridinyl]phenoxy]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(Oc2ccc(-c3cccc(C(O)CO)n3)cc2)ccc1C(F)(F)F
InChIInChI=1S/C21H15F3N2O3/c22-21(23,24)17-9-8-16(10-14(17)11-25)29-15-6-4-13(5-7-15)18-2-1-3-19(26-18)20(28)12-27/h1-10,20,27-28H,12H2
InChIKeyPZWDNPWXMCKKGM-UHFFFAOYSA-N
MW400.36 g/mol
LogP4.46
Rot. Bonds5

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

5-[4-[6-(1,2-dihydroxyethyl)-2-pyridinyl]phenoxy]-2-(trifluoromethyl)benzonitrile (PubChem CID 56943308) has the molecular formula C21H15F3N2O3 and a molecular weight of 400.36 g/mol. Its IUPAC name is 5-[4-[6-(1,2-dihydroxyethyl)-2-pyridinyl]phenoxy]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name5-[4-[6-(1,2-dihydroxyethyl)-2-pyridinyl]phenoxy]-2-(trifluoromethyl)benzonitrile
PubChem CID56943308
Molecular FormulaC21H15F3N2O3
Molecular Weight400.36 g/mol
Exact Mass400.10
IUPAC Name5-[4-[6-(1,2-dihydroxyethyl)-2-pyridinyl]phenoxy]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(Oc2ccc(-c3cccc(C(O)CO)n3)cc2)ccc1C(F)(F)F
InChIInChI=1S/C21H15F3N2O3/c22-21(23,24)17-9-8-16(10-14(17)11-25)29-15-6-4-13(5-7-15)18-2-1-3-19(26-18)20(28)12-27/h1-10,20,27-28H,12H2
InChIKeyPZWDNPWXMCKKGM-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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[6-(1,2-dihydroxyethyl)-2-pyridinyl]phenoxy]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 5-[4-[6-(1,2-dihydroxyethyl)-2-pyridinyl]phenoxy]-2-(trifluoromethyl)benzonitrile (CID 56943308) is 5-[4-[6-(1,2-dihydroxyethyl)-2-pyridinyl]phenoxy]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 5-[4-[6-(1,2-dihydroxyethyl)-2-pyridinyl]phenoxy]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 5-[4-[6-(1,2-dihydroxyethyl)-2-pyridinyl]phenoxy]-2-(trifluoromethyl)benzonitrile is N#Cc1cc(Oc2ccc(-c3cccc(C(O)CO)n3)cc2)ccc1C(F)(F)F.
What is the InChIKey of 5-[4-[6-(1,2-dihydroxyethyl)-2-pyridinyl]phenoxy]-2-(trifluoromethyl)benzonitrile?
The InChIKey is PZWDNPWXMCKKGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N2O3/c22-21(23,24)17-9-8-16(10-14(17)11-25)29-15-6-4-13(5-7-15)18-2-1-3-19(26-18)20(28)12-27/h1-10,20,27-28H,12H2.
What are the key properties of 5-[4-[6-(1,2-dihydroxyethyl)-2-pyridinyl]phenoxy]-2-(trifluoromethyl)benzonitrile?
5-[4-[6-(1,2-dihydroxyethyl)-2-pyridinyl]phenoxy]-2-(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 5-[4-[6-(1,2-dihydroxyethyl)-2-pyridinyl]phenoxy]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 56943308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).