3-bromo-8-(difluoromethoxy)-2-methylquinoline-6-carboxylic acid

C12H8BrF2NO3 — CID 169234284

IUPAC3-bromo-8-(difluoromethoxy)-2-methylquinoline-6-carboxylic acid
SMILESCc1nc2c(OC(F)F)cc(C(=O)O)cc2cc1Br
InChIInChI=1S/C12H8BrF2NO3/c1-5-8(13)3-6-2-7(11(17)18)4-9(10(6)16-5)19-12(14)15/h2-4,12H,1H3,(H,17,18)
InChIKeyVIBLIHUEFMKTBZ-UHFFFAOYSA-N
MW332.10 g/mol
LogP3.61
Rot. Bonds3

About 3-bromo-8-(difluoromethoxy)-2-methylquinoline-6-carboxylic acid

3-bromo-8-(difluoromethoxy)-2-methylquinoline-6-carboxylic acid (PubChem CID 169234284) has the molecular formula C12H8BrF2NO3 and a molecular weight of 332.10 g/mol. Its IUPAC name is 3-bromo-8-(difluoromethoxy)-2-methylquinoline-6-carboxylic acid.

Molecular Properties

Compound Name3-bromo-8-(difluoromethoxy)-2-methylquinoline-6-carboxylic acid
PubChem CID169234284
Molecular FormulaC12H8BrF2NO3
Molecular Weight332.10 g/mol
Exact Mass330.97
IUPAC Name3-bromo-8-(difluoromethoxy)-2-methylquinoline-6-carboxylic acid
SMILESCc1nc2c(OC(F)F)cc(C(=O)O)cc2cc1Br
InChIInChI=1S/C12H8BrF2NO3/c1-5-8(13)3-6-2-7(11(17)18)4-9(10(6)16-5)19-12(14)15/h2-4,12H,1H3,(H,17,18)
InChIKeyVIBLIHUEFMKTBZ-UHFFFAOYSA-N
XLogP3.61
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.10
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-bromo-8-(difluoromethoxy)-2-methylquinoline-6-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-bromo-8-(difluoromethoxy)-2-methylquinoline-6-carboxylic acid?
The IUPAC name of 3-bromo-8-(difluoromethoxy)-2-methylquinoline-6-carboxylic acid (CID 169234284) is 3-bromo-8-(difluoromethoxy)-2-methylquinoline-6-carboxylic acid.
What is the SMILES notation for 3-bromo-8-(difluoromethoxy)-2-methylquinoline-6-carboxylic acid?
The canonical SMILES for 3-bromo-8-(difluoromethoxy)-2-methylquinoline-6-carboxylic acid is Cc1nc2c(OC(F)F)cc(C(=O)O)cc2cc1Br.
What is the InChIKey of 3-bromo-8-(difluoromethoxy)-2-methylquinoline-6-carboxylic acid?
The InChIKey is VIBLIHUEFMKTBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrF2NO3/c1-5-8(13)3-6-2-7(11(17)18)4-9(10(6)16-5)19-12(14)15/h2-4,12H,1H3,(H,17,18).
What are the key properties of 3-bromo-8-(difluoromethoxy)-2-methylquinoline-6-carboxylic acid?
3-bromo-8-(difluoromethoxy)-2-methylquinoline-6-carboxylic acid has a molecular weight of 332.10 g/mol, XLogP of 3.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-8-(difluoromethoxy)-2-methylquinoline-6-carboxylic acid is sourced from PubChem (CID 169234284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).