4-[4-[4,6-bis(2-hydroxyethyl)-2-pyridinyl]phenoxy]-3-(trifluoromethyl)benzonitrile

C23H19F3N2O3 — CID 123599881

IUPAC4-[4-[4,6-bis(2-hydroxyethyl)-2-pyridinyl]phenoxy]-3-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(Oc2ccc(-c3cc(CCO)cc(CCO)n3)cc2)c(C(F)(F)F)c1
InChIInChI=1S/C23H19F3N2O3/c24-23(25,26)20-12-16(14-27)1-6-22(20)31-19-4-2-17(3-5-19)21-13-15(7-9-29)11-18(28-21)8-10-30/h1-6,11-13,29-30H,7-10H2
InChIKeySWNPOIIWWVKELJ-UHFFFAOYSA-N
MW428.41 g/mol
LogP4.50
Rot. Bonds7

About 4-[4-[4,6-bis(2-hydroxyethyl)-2-pyridinyl]phenoxy]-3-(trifluoromethyl)benzonitrile

4-[4-[4,6-bis(2-hydroxyethyl)-2-pyridinyl]phenoxy]-3-(trifluoromethyl)benzonitrile (PubChem CID 123599881) has the molecular formula C23H19F3N2O3 and a molecular weight of 428.41 g/mol. Its IUPAC name is 4-[4-[4,6-bis(2-hydroxyethyl)-2-pyridinyl]phenoxy]-3-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[4-[4,6-bis(2-hydroxyethyl)-2-pyridinyl]phenoxy]-3-(trifluoromethyl)benzonitrile
PubChem CID123599881
Molecular FormulaC23H19F3N2O3
Molecular Weight428.41 g/mol
Exact Mass428.13
IUPAC Name4-[4-[4,6-bis(2-hydroxyethyl)-2-pyridinyl]phenoxy]-3-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(Oc2ccc(-c3cc(CCO)cc(CCO)n3)cc2)c(C(F)(F)F)c1
InChIInChI=1S/C23H19F3N2O3/c24-23(25,26)20-12-16(14-27)1-6-22(20)31-19-4-2-17(3-5-19)21-13-15(7-9-29)11-18(28-21)8-10-30/h1-6,11-13,29-30H,7-10H2
InChIKeySWNPOIIWWVKELJ-UHFFFAOYSA-N
XLogP4.50
TPSA86.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.41
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[4,6-bis(2-hydroxyethyl)-2-pyridinyl]phenoxy]-3-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[4-[4,6-bis(2-hydroxyethyl)-2-pyridinyl]phenoxy]-3-(trifluoromethyl)benzonitrile (CID 123599881) is 4-[4-[4,6-bis(2-hydroxyethyl)-2-pyridinyl]phenoxy]-3-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[4-[4,6-bis(2-hydroxyethyl)-2-pyridinyl]phenoxy]-3-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[4-[4,6-bis(2-hydroxyethyl)-2-pyridinyl]phenoxy]-3-(trifluoromethyl)benzonitrile is N#Cc1ccc(Oc2ccc(-c3cc(CCO)cc(CCO)n3)cc2)c(C(F)(F)F)c1.
What is the InChIKey of 4-[4-[4,6-bis(2-hydroxyethyl)-2-pyridinyl]phenoxy]-3-(trifluoromethyl)benzonitrile?
The InChIKey is SWNPOIIWWVKELJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N2O3/c24-23(25,26)20-12-16(14-27)1-6-22(20)31-19-4-2-17(3-5-19)21-13-15(7-9-29)11-18(28-21)8-10-30/h1-6,11-13,29-30H,7-10H2.
What are the key properties of 4-[4-[4,6-bis(2-hydroxyethyl)-2-pyridinyl]phenoxy]-3-(trifluoromethyl)benzonitrile?
4-[4-[4,6-bis(2-hydroxyethyl)-2-pyridinyl]phenoxy]-3-(trifluoromethyl)benzonitrile has a molecular weight of 428.41 g/mol, XLogP of 4.50, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4,6-bis(2-hydroxyethyl)-2-pyridinyl]phenoxy]-3-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 123599881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).