6-[[4-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline

C18H16F3NO2 — CID 162651786

IUPAC6-[[4-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline
SMILESFC(F)(F)c1ccc(CN2CCc3cc4c(cc3C2)OCO4)cc1
InChIInChI=1S/C18H16F3NO2/c19-18(20,21)15-3-1-12(2-4-15)9-22-6-5-13-7-16-17(24-11-23-16)8-14(13)10-22/h1-4,7-8H,5-6,9-11H2
InChIKeyCWJWGRDQWPPOQF-UHFFFAOYSA-N
MW335.33 g/mol
LogP3.99
Rot. Bonds2

About 6-[[4-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline

6-[[4-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline (PubChem CID 162651786) has the molecular formula C18H16F3NO2 and a molecular weight of 335.33 g/mol. Its IUPAC name is 6-[[4-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline.

Molecular Properties

Compound Name6-[[4-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline
PubChem CID162651786
Molecular FormulaC18H16F3NO2
Molecular Weight335.33 g/mol
Exact Mass335.11
IUPAC Name6-[[4-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline
SMILESFC(F)(F)c1ccc(CN2CCc3cc4c(cc3C2)OCO4)cc1
InChIInChI=1S/C18H16F3NO2/c19-18(20,21)15-3-1-12(2-4-15)9-22-6-5-13-7-16-17(24-11-23-16)8-14(13)10-22/h1-4,7-8H,5-6,9-11H2
InChIKeyCWJWGRDQWPPOQF-UHFFFAOYSA-N
XLogP3.99
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.33
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[[4-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline?
The IUPAC name of 6-[[4-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline (CID 162651786) is 6-[[4-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline.
What is the SMILES notation for 6-[[4-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline?
The canonical SMILES for 6-[[4-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline is FC(F)(F)c1ccc(CN2CCc3cc4c(cc3C2)OCO4)cc1.
What is the InChIKey of 6-[[4-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline?
The InChIKey is CWJWGRDQWPPOQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3NO2/c19-18(20,21)15-3-1-12(2-4-15)9-22-6-5-13-7-16-17(24-11-23-16)8-14(13)10-22/h1-4,7-8H,5-6,9-11H2.
What are the key properties of 6-[[4-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline?
6-[[4-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline has a molecular weight of 335.33 g/mol, XLogP of 3.99, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline is sourced from PubChem (CID 162651786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).