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

C11H11BrFNO2 — CID 66007625

IUPAC8-bromo-5-fluoro-3-methyl-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid
SMILESCC1Cc2c(F)ccc(Br)c2C(C(=O)O)N1
InChIInChI=1S/C11H11BrFNO2/c1-5-4-6-8(13)3-2-7(12)9(6)10(14-5)11(15)16/h2-3,5,10,14H,4H2,1H3,(H,15,16)
InChIKeyQZRPCZKXVONHBY-UHFFFAOYSA-N
MW288.12 g/mol
LogP2.25
Rot. Bonds1

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

8-bromo-5-fluoro-3-methyl-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid (PubChem CID 66007625) has the molecular formula C11H11BrFNO2 and a molecular weight of 288.12 g/mol. Its IUPAC name is 8-bromo-5-fluoro-3-methyl-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid.

Molecular Properties

Compound Name8-bromo-5-fluoro-3-methyl-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid
PubChem CID66007625
Molecular FormulaC11H11BrFNO2
Molecular Weight288.12 g/mol
Exact Mass287.00
IUPAC Name8-bromo-5-fluoro-3-methyl-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid
SMILESCC1Cc2c(F)ccc(Br)c2C(C(=O)O)N1
InChIInChI=1S/C11H11BrFNO2/c1-5-4-6-8(13)3-2-7(12)9(6)10(14-5)11(15)16/h2-3,5,10,14H,4H2,1H3,(H,15,16)
InChIKeyQZRPCZKXVONHBY-UHFFFAOYSA-N
XLogP2.25
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.12
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-5-fluoro-3-methyl-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid?
The IUPAC name of 8-bromo-5-fluoro-3-methyl-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid (CID 66007625) is 8-bromo-5-fluoro-3-methyl-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid.
What is the SMILES notation for 8-bromo-5-fluoro-3-methyl-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid?
The canonical SMILES for 8-bromo-5-fluoro-3-methyl-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid is CC1Cc2c(F)ccc(Br)c2C(C(=O)O)N1.
What is the InChIKey of 8-bromo-5-fluoro-3-methyl-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid?
The InChIKey is QZRPCZKXVONHBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrFNO2/c1-5-4-6-8(13)3-2-7(12)9(6)10(14-5)11(15)16/h2-3,5,10,14H,4H2,1H3,(H,15,16).
What are the key properties of 8-bromo-5-fluoro-3-methyl-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid?
8-bromo-5-fluoro-3-methyl-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid has a molecular weight of 288.12 g/mol, XLogP of 2.25, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-5-fluoro-3-methyl-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid is sourced from PubChem (CID 66007625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).