8-(trifluoromethyl)-5-[2-[4-(trifluoromethyl)phenyl]ethenyl]-[1,3]dioxolo[4,5-g]isoquinoline;hydrochloride

C20H12ClF6NO2 — CID 162541290

IUPAC8-(trifluoromethyl)-5-[2-[4-(trifluoromethyl)phenyl]ethenyl]-[1,3]dioxolo[4,5-g]isoquinoline;hydrochloride
SMILESCl.FC(F)(F)c1ccc(C=Cc2ncc(C(F)(F)F)c3cc4c(cc23)OCO4)cc1
InChIInChI=1S/C20H11F6NO2.ClH/c21-19(22,23)12-4-1-11(2-5-12)3-6-16-14-8-18-17(28-10-29-18)7-13(14)15(9-27-16)20(24,25)26;/h1-9H,10H2;1H
InChIKeyQDQAQQOFFVEESI-UHFFFAOYSA-N
MW447.76 g/mol
LogP6.59
Rot. Bonds2

About 8-(trifluoromethyl)-5-[2-[4-(trifluoromethyl)phenyl]ethenyl]-[1,3]dioxolo[4,5-g]isoquinoline;hydrochloride

8-(trifluoromethyl)-5-[2-[4-(trifluoromethyl)phenyl]ethenyl]-[1,3]dioxolo[4,5-g]isoquinoline;hydrochloride (PubChem CID 162541290) has the molecular formula C20H12ClF6NO2 and a molecular weight of 447.76 g/mol. Its IUPAC name is 8-(trifluoromethyl)-5-[2-[4-(trifluoromethyl)phenyl]ethenyl]-[1,3]dioxolo[4,5-g]isoquinoline;hydrochloride.

Molecular Properties

Compound Name8-(trifluoromethyl)-5-[2-[4-(trifluoromethyl)phenyl]ethenyl]-[1,3]dioxolo[4,5-g]isoquinoline;hydrochloride
PubChem CID162541290
Molecular FormulaC20H12ClF6NO2
Molecular Weight447.76 g/mol
Exact Mass447.05
IUPAC Name8-(trifluoromethyl)-5-[2-[4-(trifluoromethyl)phenyl]ethenyl]-[1,3]dioxolo[4,5-g]isoquinoline;hydrochloride
SMILESCl.FC(F)(F)c1ccc(C=Cc2ncc(C(F)(F)F)c3cc4c(cc23)OCO4)cc1
InChIInChI=1S/C20H11F6NO2.ClH/c21-19(22,23)12-4-1-11(2-5-12)3-6-16-14-8-18-17(28-10-29-18)7-13(14)15(9-27-16)20(24,25)26;/h1-9H,10H2;1H
InChIKeyQDQAQQOFFVEESI-UHFFFAOYSA-N
XLogP6.59
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.76
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-(trifluoromethyl)-5-[2-[4-(trifluoromethyl)phenyl]ethenyl]-[1,3]dioxolo[4,5-g]isoquinoline;hydrochloride?
The IUPAC name of 8-(trifluoromethyl)-5-[2-[4-(trifluoromethyl)phenyl]ethenyl]-[1,3]dioxolo[4,5-g]isoquinoline;hydrochloride (CID 162541290) is 8-(trifluoromethyl)-5-[2-[4-(trifluoromethyl)phenyl]ethenyl]-[1,3]dioxolo[4,5-g]isoquinoline;hydrochloride.
What is the SMILES notation for 8-(trifluoromethyl)-5-[2-[4-(trifluoromethyl)phenyl]ethenyl]-[1,3]dioxolo[4,5-g]isoquinoline;hydrochloride?
The canonical SMILES for 8-(trifluoromethyl)-5-[2-[4-(trifluoromethyl)phenyl]ethenyl]-[1,3]dioxolo[4,5-g]isoquinoline;hydrochloride is Cl.FC(F)(F)c1ccc(C=Cc2ncc(C(F)(F)F)c3cc4c(cc23)OCO4)cc1.
What is the InChIKey of 8-(trifluoromethyl)-5-[2-[4-(trifluoromethyl)phenyl]ethenyl]-[1,3]dioxolo[4,5-g]isoquinoline;hydrochloride?
The InChIKey is QDQAQQOFFVEESI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11F6NO2.ClH/c21-19(22,23)12-4-1-11(2-5-12)3-6-16-14-8-18-17(28-10-29-18)7-13(14)15(9-27-16)20(24,25)26;/h1-9H,10H2;1H.
What are the key properties of 8-(trifluoromethyl)-5-[2-[4-(trifluoromethyl)phenyl]ethenyl]-[1,3]dioxolo[4,5-g]isoquinoline;hydrochloride?
8-(trifluoromethyl)-5-[2-[4-(trifluoromethyl)phenyl]ethenyl]-[1,3]dioxolo[4,5-g]isoquinoline;hydrochloride has a molecular weight of 447.76 g/mol, XLogP of 6.59, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(trifluoromethyl)-5-[2-[4-(trifluoromethyl)phenyl]ethenyl]-[1,3]dioxolo[4,5-g]isoquinoline;hydrochloride is sourced from PubChem (CID 162541290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).