6-methoxy-1-methyl-3-(trifluoromethyl)isoquinoline

C12H10F3NO — CID 154488566

IUPAC6-methoxy-1-methyl-3-(trifluoromethyl)isoquinoline
SMILESCOc1ccc2c(C)nc(C(F)(F)F)cc2c1
InChIInChI=1S/C12H10F3NO/c1-7-10-4-3-9(17-2)5-8(10)6-11(16-7)12(13,14)15/h3-6H,1-2H3
InChIKeyGOVUGVCQIVXWTC-UHFFFAOYSA-N
MW241.21 g/mol
LogP3.57
Rot. Bonds1

About 6-methoxy-1-methyl-3-(trifluoromethyl)isoquinoline

6-methoxy-1-methyl-3-(trifluoromethyl)isoquinoline (PubChem CID 154488566) has the molecular formula C12H10F3NO and a molecular weight of 241.21 g/mol. Its IUPAC name is 6-methoxy-1-methyl-3-(trifluoromethyl)isoquinoline.

Molecular Properties

Compound Name6-methoxy-1-methyl-3-(trifluoromethyl)isoquinoline
PubChem CID154488566
Molecular FormulaC12H10F3NO
Molecular Weight241.21 g/mol
Exact Mass241.07
IUPAC Name6-methoxy-1-methyl-3-(trifluoromethyl)isoquinoline
SMILESCOc1ccc2c(C)nc(C(F)(F)F)cc2c1
InChIInChI=1S/C12H10F3NO/c1-7-10-4-3-9(17-2)5-8(10)6-11(16-7)12(13,14)15/h3-6H,1-2H3
InChIKeyGOVUGVCQIVXWTC-UHFFFAOYSA-N
XLogP3.57
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.21
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-1-methyl-3-(trifluoromethyl)isoquinoline?
The IUPAC name of 6-methoxy-1-methyl-3-(trifluoromethyl)isoquinoline (CID 154488566) is 6-methoxy-1-methyl-3-(trifluoromethyl)isoquinoline.
What is the SMILES notation for 6-methoxy-1-methyl-3-(trifluoromethyl)isoquinoline?
The canonical SMILES for 6-methoxy-1-methyl-3-(trifluoromethyl)isoquinoline is COc1ccc2c(C)nc(C(F)(F)F)cc2c1.
What is the InChIKey of 6-methoxy-1-methyl-3-(trifluoromethyl)isoquinoline?
The InChIKey is GOVUGVCQIVXWTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3NO/c1-7-10-4-3-9(17-2)5-8(10)6-11(16-7)12(13,14)15/h3-6H,1-2H3.
What are the key properties of 6-methoxy-1-methyl-3-(trifluoromethyl)isoquinoline?
6-methoxy-1-methyl-3-(trifluoromethyl)isoquinoline has a molecular weight of 241.21 g/mol, XLogP of 3.57, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-1-methyl-3-(trifluoromethyl)isoquinoline is sourced from PubChem (CID 154488566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).