4-methoxy-6-methyl-9-(trifluoromethyl)-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline

C13H14F3NO3 — CID 119054043

IUPAC4-methoxy-6-methyl-9-(trifluoromethyl)-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline
SMILESCOc1c2c(c(C(F)(F)F)c3c1OCO3)CCN(C)C2
InChIInChI=1S/C13H14F3NO3/c1-17-4-3-7-8(5-17)10(18-2)12-11(19-6-20-12)9(7)13(14,15)16/h3-6H2,1-2H3
InChIKeyXEKQTQPWVKBQHC-UHFFFAOYSA-N
MW289.25 g/mol
LogP2.43
Rot. Bonds1

About 4-methoxy-6-methyl-9-(trifluoromethyl)-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline

4-methoxy-6-methyl-9-(trifluoromethyl)-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline (PubChem CID 119054043) has the molecular formula C13H14F3NO3 and a molecular weight of 289.25 g/mol. Its IUPAC name is 4-methoxy-6-methyl-9-(trifluoromethyl)-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline.

Molecular Properties

Compound Name4-methoxy-6-methyl-9-(trifluoromethyl)-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline
PubChem CID119054043
Molecular FormulaC13H14F3NO3
Molecular Weight289.25 g/mol
Exact Mass289.09
IUPAC Name4-methoxy-6-methyl-9-(trifluoromethyl)-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline
SMILESCOc1c2c(c(C(F)(F)F)c3c1OCO3)CCN(C)C2
InChIInChI=1S/C13H14F3NO3/c1-17-4-3-7-8(5-17)10(18-2)12-11(19-6-20-12)9(7)13(14,15)16/h3-6H2,1-2H3
InChIKeyXEKQTQPWVKBQHC-UHFFFAOYSA-N
XLogP2.43
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.25
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-6-methyl-9-(trifluoromethyl)-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline?
The IUPAC name of 4-methoxy-6-methyl-9-(trifluoromethyl)-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline (CID 119054043) is 4-methoxy-6-methyl-9-(trifluoromethyl)-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline.
What is the SMILES notation for 4-methoxy-6-methyl-9-(trifluoromethyl)-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline?
The canonical SMILES for 4-methoxy-6-methyl-9-(trifluoromethyl)-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline is COc1c2c(c(C(F)(F)F)c3c1OCO3)CCN(C)C2.
What is the InChIKey of 4-methoxy-6-methyl-9-(trifluoromethyl)-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline?
The InChIKey is XEKQTQPWVKBQHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO3/c1-17-4-3-7-8(5-17)10(18-2)12-11(19-6-20-12)9(7)13(14,15)16/h3-6H2,1-2H3.
What are the key properties of 4-methoxy-6-methyl-9-(trifluoromethyl)-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline?
4-methoxy-6-methyl-9-(trifluoromethyl)-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline has a molecular weight of 289.25 g/mol, XLogP of 2.43, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-6-methyl-9-(trifluoromethyl)-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline is sourced from PubChem (CID 119054043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).