2-bromo-3-fluoro-4-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)benzoic acid

C13H13BrFNO2 — CID 106316901

IUPAC2-bromo-3-fluoro-4-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)benzoic acid
SMILESCC1=CCCN(c2ccc(C(=O)O)c(Br)c2F)C1
InChIInChI=1S/C13H13BrFNO2/c1-8-3-2-6-16(7-8)10-5-4-9(13(17)18)11(14)12(10)15/h3-5H,2,6-7H2,1H3,(H,17,18)
InChIKeyMCSSFXKLNMBOGJ-UHFFFAOYSA-N
MW314.15 g/mol
LogP3.44
Rot. Bonds2

About 2-bromo-3-fluoro-4-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)benzoic acid

2-bromo-3-fluoro-4-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)benzoic acid (PubChem CID 106316901) has the molecular formula C13H13BrFNO2 and a molecular weight of 314.15 g/mol. Its IUPAC name is 2-bromo-3-fluoro-4-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)benzoic acid.

Molecular Properties

Compound Name2-bromo-3-fluoro-4-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)benzoic acid
PubChem CID106316901
Molecular FormulaC13H13BrFNO2
Molecular Weight314.15 g/mol
Exact Mass313.01
IUPAC Name2-bromo-3-fluoro-4-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)benzoic acid
SMILESCC1=CCCN(c2ccc(C(=O)O)c(Br)c2F)C1
InChIInChI=1S/C13H13BrFNO2/c1-8-3-2-6-16(7-8)10-5-4-9(13(17)18)11(14)12(10)15/h3-5H,2,6-7H2,1H3,(H,17,18)
InChIKeyMCSSFXKLNMBOGJ-UHFFFAOYSA-N
XLogP3.44
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.15
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-bromo-3-fluoro-4-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)benzoic 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 2-bromo-3-fluoro-4-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)benzoic acid?
The IUPAC name of 2-bromo-3-fluoro-4-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)benzoic acid (CID 106316901) is 2-bromo-3-fluoro-4-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)benzoic acid.
What is the SMILES notation for 2-bromo-3-fluoro-4-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)benzoic acid?
The canonical SMILES for 2-bromo-3-fluoro-4-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)benzoic acid is CC1=CCCN(c2ccc(C(=O)O)c(Br)c2F)C1.
What is the InChIKey of 2-bromo-3-fluoro-4-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)benzoic acid?
The InChIKey is MCSSFXKLNMBOGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrFNO2/c1-8-3-2-6-16(7-8)10-5-4-9(13(17)18)11(14)12(10)15/h3-5H,2,6-7H2,1H3,(H,17,18).
What are the key properties of 2-bromo-3-fluoro-4-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)benzoic acid?
2-bromo-3-fluoro-4-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)benzoic acid has a molecular weight of 314.15 g/mol, XLogP of 3.44, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-fluoro-4-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)benzoic acid is sourced from PubChem (CID 106316901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).