3-[2-(4-methylphenoxy)ethyl]-2-(trifluoromethyl)-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazole

C19H17F3N2O3 — CID 53048973

IUPAC3-[2-(4-methylphenoxy)ethyl]-2-(trifluoromethyl)-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazole
SMILESCc1ccc(OCCn2c(C(F)(F)F)nc3cc4c(cc32)OCCO4)cc1
InChIInChI=1S/C19H17F3N2O3/c1-12-2-4-13(5-3-12)25-7-6-24-15-11-17-16(26-8-9-27-17)10-14(15)23-18(24)19(20,21)22/h2-5,10-11H,6-9H2,1H3
InChIKeyYGTJTJQTXSDJAP-UHFFFAOYSA-N
MW378.35 g/mol
LogP4.21
Rot. Bonds4

About 3-[2-(4-methylphenoxy)ethyl]-2-(trifluoromethyl)-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazole

3-[2-(4-methylphenoxy)ethyl]-2-(trifluoromethyl)-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazole (PubChem CID 53048973) has the molecular formula C19H17F3N2O3 and a molecular weight of 378.35 g/mol. Its IUPAC name is 3-[2-(4-methylphenoxy)ethyl]-2-(trifluoromethyl)-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazole.

Molecular Properties

Compound Name3-[2-(4-methylphenoxy)ethyl]-2-(trifluoromethyl)-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazole
PubChem CID53048973
Molecular FormulaC19H17F3N2O3
Molecular Weight378.35 g/mol
Exact Mass378.12
IUPAC Name3-[2-(4-methylphenoxy)ethyl]-2-(trifluoromethyl)-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazole
SMILESCc1ccc(OCCn2c(C(F)(F)F)nc3cc4c(cc32)OCCO4)cc1
InChIInChI=1S/C19H17F3N2O3/c1-12-2-4-13(5-3-12)25-7-6-24-15-11-17-16(26-8-9-27-17)10-14(15)23-18(24)19(20,21)22/h2-5,10-11H,6-9H2,1H3
InChIKeyYGTJTJQTXSDJAP-UHFFFAOYSA-N
XLogP4.21
TPSA45.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.35
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-methylphenoxy)ethyl]-2-(trifluoromethyl)-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazole?
The IUPAC name of 3-[2-(4-methylphenoxy)ethyl]-2-(trifluoromethyl)-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazole (CID 53048973) is 3-[2-(4-methylphenoxy)ethyl]-2-(trifluoromethyl)-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazole.
What is the SMILES notation for 3-[2-(4-methylphenoxy)ethyl]-2-(trifluoromethyl)-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazole?
The canonical SMILES for 3-[2-(4-methylphenoxy)ethyl]-2-(trifluoromethyl)-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazole is Cc1ccc(OCCn2c(C(F)(F)F)nc3cc4c(cc32)OCCO4)cc1.
What is the InChIKey of 3-[2-(4-methylphenoxy)ethyl]-2-(trifluoromethyl)-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazole?
The InChIKey is YGTJTJQTXSDJAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N2O3/c1-12-2-4-13(5-3-12)25-7-6-24-15-11-17-16(26-8-9-27-17)10-14(15)23-18(24)19(20,21)22/h2-5,10-11H,6-9H2,1H3.
What are the key properties of 3-[2-(4-methylphenoxy)ethyl]-2-(trifluoromethyl)-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazole?
3-[2-(4-methylphenoxy)ethyl]-2-(trifluoromethyl)-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazole has a molecular weight of 378.35 g/mol, XLogP of 4.21, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-methylphenoxy)ethyl]-2-(trifluoromethyl)-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazole is sourced from PubChem (CID 53048973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).