2-bromo-3-fluoro-4-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)benzoic acid

C15H18BrFN2O2 — CID 107540379

IUPAC2-bromo-3-fluoro-4-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)benzoic acid
SMILESCN1C2CCC1CN(c1ccc(C(=O)O)c(Br)c1F)CC2
InChIInChI=1S/C15H18BrFN2O2/c1-18-9-2-3-10(18)8-19(7-6-9)12-5-4-11(15(20)21)13(16)14(12)17/h4-5,9-10H,2-3,6-8H2,1H3,(H,20,21)
InChIKeyVDQHLMYMSWGFMR-UHFFFAOYSA-N
MW357.22 g/mol
LogP2.96
Rot. Bonds2

About 2-bromo-3-fluoro-4-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)benzoic acid

2-bromo-3-fluoro-4-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)benzoic acid (PubChem CID 107540379) has the molecular formula C15H18BrFN2O2 and a molecular weight of 357.22 g/mol. Its IUPAC name is 2-bromo-3-fluoro-4-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)benzoic acid.

Molecular Properties

Compound Name2-bromo-3-fluoro-4-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)benzoic acid
PubChem CID107540379
Molecular FormulaC15H18BrFN2O2
Molecular Weight357.22 g/mol
Exact Mass356.05
IUPAC Name2-bromo-3-fluoro-4-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)benzoic acid
SMILESCN1C2CCC1CN(c1ccc(C(=O)O)c(Br)c1F)CC2
InChIInChI=1S/C15H18BrFN2O2/c1-18-9-2-3-10(18)8-19(7-6-9)12-5-4-11(15(20)21)13(16)14(12)17/h4-5,9-10H,2-3,6-8H2,1H3,(H,20,21)
InChIKeyVDQHLMYMSWGFMR-UHFFFAOYSA-N
XLogP2.96
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.22
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-bromo-3-fluoro-4-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)benzoic acid with MolForge

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Related Compounds

2-bromo-4-(3,4-dimethylpiperidin-1-yl)-3-fluorobenzoic acid
CID 107540517
2-bromo-4-(3-tert-butylpyrrolidin-1-yl)-3-fluorobenzoic acid
CID 107540467
2-bromo-3-fluoro-4-(3-methoxy-4-methylpiperidin-1-yl)benzoic acid
CID 107540548
4-methyl-2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)benzoic acid
CID 79170933
2-bromo-4-(3-ethyl-4-methylpiperazin-1-yl)-3-fluorobenzoic acid
CID 107540296
4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-bromo-3-fluorobenzoic acid
CID 107540433
1-[4-bromo-2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)phenyl]ethanone
CID 82966587
2-bromo-3-fluoro-4-(3-propoxypiperidin-1-yl)benzoic acid
CID 107540244
2-bromo-4-(4-ethylpiperazin-1-yl)-3-fluorobenzoic acid
CID 107540093
3-chloro-4-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)benzoic acid
CID 79170793
6-chloro-2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)pyridine-3-carboxylic acid
CID 79170050
2-bromo-3-fluoro-4-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)benzoic acid
CID 106316901

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-fluoro-4-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)benzoic acid?
The IUPAC name of 2-bromo-3-fluoro-4-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)benzoic acid (CID 107540379) is 2-bromo-3-fluoro-4-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)benzoic acid.
What is the SMILES notation for 2-bromo-3-fluoro-4-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)benzoic acid?
The canonical SMILES for 2-bromo-3-fluoro-4-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)benzoic acid is CN1C2CCC1CN(c1ccc(C(=O)O)c(Br)c1F)CC2.
What is the InChIKey of 2-bromo-3-fluoro-4-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)benzoic acid?
The InChIKey is VDQHLMYMSWGFMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrFN2O2/c1-18-9-2-3-10(18)8-19(7-6-9)12-5-4-11(15(20)21)13(16)14(12)17/h4-5,9-10H,2-3,6-8H2,1H3,(H,20,21).
What are the key properties of 2-bromo-3-fluoro-4-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)benzoic acid?
2-bromo-3-fluoro-4-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)benzoic acid has a molecular weight of 357.22 g/mol, XLogP of 2.96, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-fluoro-4-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)benzoic acid is sourced from PubChem (CID 107540379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).