6-(4-chlorophenoxy)-3-[2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]-2-(trifluoromethyl)pyridine

C18H14ClF3N4O3 — CID 134366642

IUPAC6-(4-chlorophenoxy)-3-[2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]-2-(trifluoromethyl)pyridine
SMILESFC(F)(F)c1nc(Oc2ccc(Cl)cc2)ccc1C1(Cn2cncn2)OCCO1
InChIInChI=1S/C18H14ClF3N4O3/c19-12-1-3-13(4-2-12)29-15-6-5-14(16(25-15)18(20,21)22)17(27-7-8-28-17)9-26-11-23-10-24-26/h1-6,10-11H,7-9H2
InChIKeyCNWBEFICHOOBBF-UHFFFAOYSA-N
MW426.78 g/mol
LogP4.04
Rot. Bonds5

About 6-(4-chlorophenoxy)-3-[2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]-2-(trifluoromethyl)pyridine

6-(4-chlorophenoxy)-3-[2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]-2-(trifluoromethyl)pyridine (PubChem CID 134366642) has the molecular formula C18H14ClF3N4O3 and a molecular weight of 426.78 g/mol. Its IUPAC name is 6-(4-chlorophenoxy)-3-[2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]-2-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name6-(4-chlorophenoxy)-3-[2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]-2-(trifluoromethyl)pyridine
PubChem CID134366642
Molecular FormulaC18H14ClF3N4O3
Molecular Weight426.78 g/mol
Exact Mass426.07
IUPAC Name6-(4-chlorophenoxy)-3-[2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]-2-(trifluoromethyl)pyridine
SMILESFC(F)(F)c1nc(Oc2ccc(Cl)cc2)ccc1C1(Cn2cncn2)OCCO1
InChIInChI=1S/C18H14ClF3N4O3/c19-12-1-3-13(4-2-12)29-15-6-5-14(16(25-15)18(20,21)22)17(27-7-8-28-17)9-26-11-23-10-24-26/h1-6,10-11H,7-9H2
InChIKeyCNWBEFICHOOBBF-UHFFFAOYSA-N
XLogP4.04
TPSA71.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.78
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 6-(4-chlorophenoxy)-3-[2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]-2-(trifluoromethyl)pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenoxy)-3-[2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]-2-(trifluoromethyl)pyridine?
The IUPAC name of 6-(4-chlorophenoxy)-3-[2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]-2-(trifluoromethyl)pyridine (CID 134366642) is 6-(4-chlorophenoxy)-3-[2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]-2-(trifluoromethyl)pyridine.
What is the SMILES notation for 6-(4-chlorophenoxy)-3-[2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]-2-(trifluoromethyl)pyridine?
The canonical SMILES for 6-(4-chlorophenoxy)-3-[2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]-2-(trifluoromethyl)pyridine is FC(F)(F)c1nc(Oc2ccc(Cl)cc2)ccc1C1(Cn2cncn2)OCCO1.
What is the InChIKey of 6-(4-chlorophenoxy)-3-[2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]-2-(trifluoromethyl)pyridine?
The InChIKey is CNWBEFICHOOBBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClF3N4O3/c19-12-1-3-13(4-2-12)29-15-6-5-14(16(25-15)18(20,21)22)17(27-7-8-28-17)9-26-11-23-10-24-26/h1-6,10-11H,7-9H2.
What are the key properties of 6-(4-chlorophenoxy)-3-[2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]-2-(trifluoromethyl)pyridine?
6-(4-chlorophenoxy)-3-[2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]-2-(trifluoromethyl)pyridine has a molecular weight of 426.78 g/mol, XLogP of 4.04, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenoxy)-3-[2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]-2-(trifluoromethyl)pyridine is sourced from PubChem (CID 134366642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).