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'}

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Related Compounds

2-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)benzoic acid
CID 106314434
2-bromo-4-(4-ethylpiperazin-1-yl)-3-fluorobenzoic acid
CID 107540093
2-bromo-4-(3,4-dimethylpiperidin-1-yl)-3-fluorobenzoic acid
CID 107540517
4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-bromo-3-fluorobenzoic acid
CID 107540433
2-chloro-4-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)benzoic acid
CID 106315203
2-bromo-4-(3-tert-butylpyrrolidin-1-yl)-3-fluorobenzoic acid
CID 107540467
2-bromo-4-(3-ethyl-4-methylpiperazin-1-yl)-3-fluorobenzoic acid
CID 107540296
2-bromo-3-fluoro-4-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)benzoic acid
CID 107540379
2-bromo-3-fluoro-4-(3-propoxypiperidin-1-yl)benzoic acid
CID 107540244
2-bromo-3-fluoro-4-(3-methoxy-4-methylpiperidin-1-yl)benzoic acid
CID 107540548
3-cyano-4-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)benzoic acid
CID 106315228
2-bromo-3-fluoro-4-(4-methylpyrazol-1-yl)benzoic acid
CID 107540586

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).