1-methyl-6-(trifluoromethoxy)isoquinoline

C11H8F3NO — CID 91053898

IUPAC1-methyl-6-(trifluoromethoxy)isoquinoline
SMILESCc1nccc2cc(OC(F)(F)F)ccc12
InChIInChI=1S/C11H8F3NO/c1-7-10-3-2-9(16-11(12,13)14)6-8(10)4-5-15-7/h2-6H,1H3
InChIKeyNZPAXFIJISXLNO-UHFFFAOYSA-N
MW227.19 g/mol
LogP3.44
Rot. Bonds1

About 1-methyl-6-(trifluoromethoxy)isoquinoline

1-methyl-6-(trifluoromethoxy)isoquinoline (PubChem CID 91053898) has the molecular formula C11H8F3NO and a molecular weight of 227.19 g/mol. Its IUPAC name is 1-methyl-6-(trifluoromethoxy)isoquinoline.

Molecular Properties

Compound Name1-methyl-6-(trifluoromethoxy)isoquinoline
PubChem CID91053898
Molecular FormulaC11H8F3NO
Molecular Weight227.19 g/mol
Exact Mass227.06
IUPAC Name1-methyl-6-(trifluoromethoxy)isoquinoline
SMILESCc1nccc2cc(OC(F)(F)F)ccc12
InChIInChI=1S/C11H8F3NO/c1-7-10-3-2-9(16-11(12,13)14)6-8(10)4-5-15-7/h2-6H,1H3
InChIKeyNZPAXFIJISXLNO-UHFFFAOYSA-N
XLogP3.44
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.19
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-6-(trifluoromethoxy)isoquinoline?
The IUPAC name of 1-methyl-6-(trifluoromethoxy)isoquinoline (CID 91053898) is 1-methyl-6-(trifluoromethoxy)isoquinoline.
What is the SMILES notation for 1-methyl-6-(trifluoromethoxy)isoquinoline?
The canonical SMILES for 1-methyl-6-(trifluoromethoxy)isoquinoline is Cc1nccc2cc(OC(F)(F)F)ccc12.
What is the InChIKey of 1-methyl-6-(trifluoromethoxy)isoquinoline?
The InChIKey is NZPAXFIJISXLNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3NO/c1-7-10-3-2-9(16-11(12,13)14)6-8(10)4-5-15-7/h2-6H,1H3.
What are the key properties of 1-methyl-6-(trifluoromethoxy)isoquinoline?
1-methyl-6-(trifluoromethoxy)isoquinoline has a molecular weight of 227.19 g/mol, XLogP of 3.44, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-6-(trifluoromethoxy)isoquinoline is sourced from PubChem (CID 91053898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).