1-methyl-8-(trifluoromethyl)isoquinoline

C11H8F3N — CID 125457545

IUPAC1-methyl-8-(trifluoromethyl)isoquinoline
SMILESCc1nccc2cccc(C(F)(F)F)c12
InChIInChI=1S/C11H8F3N/c1-7-10-8(5-6-15-7)3-2-4-9(10)11(12,13)14/h2-6H,1H3
InChIKeyLJAYUKHYHNADFL-UHFFFAOYSA-N
MW211.19 g/mol
LogP3.56
Rot. Bonds

About 1-methyl-8-(trifluoromethyl)isoquinoline

1-methyl-8-(trifluoromethyl)isoquinoline (PubChem CID 125457545) has the molecular formula C11H8F3N and a molecular weight of 211.19 g/mol. Its IUPAC name is 1-methyl-8-(trifluoromethyl)isoquinoline.

Molecular Properties

Compound Name1-methyl-8-(trifluoromethyl)isoquinoline
PubChem CID125457545
Molecular FormulaC11H8F3N
Molecular Weight211.19 g/mol
Exact Mass211.06
IUPAC Name1-methyl-8-(trifluoromethyl)isoquinoline
SMILESCc1nccc2cccc(C(F)(F)F)c12
InChIInChI=1S/C11H8F3N/c1-7-10-8(5-6-15-7)3-2-4-9(10)11(12,13)14/h2-6H,1H3
InChIKeyLJAYUKHYHNADFL-UHFFFAOYSA-N
XLogP3.56
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.19
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-8-(trifluoromethyl)isoquinoline?
The IUPAC name of 1-methyl-8-(trifluoromethyl)isoquinoline (CID 125457545) is 1-methyl-8-(trifluoromethyl)isoquinoline.
What is the SMILES notation for 1-methyl-8-(trifluoromethyl)isoquinoline?
The canonical SMILES for 1-methyl-8-(trifluoromethyl)isoquinoline is Cc1nccc2cccc(C(F)(F)F)c12.
What is the InChIKey of 1-methyl-8-(trifluoromethyl)isoquinoline?
The InChIKey is LJAYUKHYHNADFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3N/c1-7-10-8(5-6-15-7)3-2-4-9(10)11(12,13)14/h2-6H,1H3.
What are the key properties of 1-methyl-8-(trifluoromethyl)isoquinoline?
1-methyl-8-(trifluoromethyl)isoquinoline has a molecular weight of 211.19 g/mol, XLogP of 3.56, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-8-(trifluoromethyl)isoquinoline is sourced from PubChem (CID 125457545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).