8-fluoro-5-methyl-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid

C11H12FNO2 — CID 69439737

IUPAC8-fluoro-5-methyl-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid
SMILESCc1ccc(F)c2c1CCNC2C(=O)O
InChIInChI=1S/C11H12FNO2/c1-6-2-3-8(12)9-7(6)4-5-13-10(9)11(14)15/h2-3,10,13H,4-5H2,1H3,(H,14,15)
InChIKeyPXOUWKYSRIYNPQ-UHFFFAOYSA-N
MW209.22 g/mol
LogP1.41
Rot. Bonds1

About 8-fluoro-5-methyl-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid

8-fluoro-5-methyl-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid (PubChem CID 69439737) has the molecular formula C11H12FNO2 and a molecular weight of 209.22 g/mol. Its IUPAC name is 8-fluoro-5-methyl-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid.

Molecular Properties

Compound Name8-fluoro-5-methyl-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid
PubChem CID69439737
Molecular FormulaC11H12FNO2
Molecular Weight209.22 g/mol
Exact Mass209.09
IUPAC Name8-fluoro-5-methyl-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid
SMILESCc1ccc(F)c2c1CCNC2C(=O)O
InChIInChI=1S/C11H12FNO2/c1-6-2-3-8(12)9-7(6)4-5-13-10(9)11(14)15/h2-3,10,13H,4-5H2,1H3,(H,14,15)
InChIKeyPXOUWKYSRIYNPQ-UHFFFAOYSA-N
XLogP1.41
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.22
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 8-fluoro-5-methyl-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid?
The IUPAC name of 8-fluoro-5-methyl-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid (CID 69439737) is 8-fluoro-5-methyl-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid.
What is the SMILES notation for 8-fluoro-5-methyl-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid?
The canonical SMILES for 8-fluoro-5-methyl-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid is Cc1ccc(F)c2c1CCNC2C(=O)O.
What is the InChIKey of 8-fluoro-5-methyl-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid?
The InChIKey is PXOUWKYSRIYNPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FNO2/c1-6-2-3-8(12)9-7(6)4-5-13-10(9)11(14)15/h2-3,10,13H,4-5H2,1H3,(H,14,15).
What are the key properties of 8-fluoro-5-methyl-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid?
8-fluoro-5-methyl-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid has a molecular weight of 209.22 g/mol, XLogP of 1.41, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-5-methyl-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid is sourced from PubChem (CID 69439737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).