2-bromo-3-fluoro-4-(3-propoxypiperidin-1-yl)benzoic acid

C15H19BrFNO3 — CID 107540244

IUPAC2-bromo-3-fluoro-4-(3-propoxypiperidin-1-yl)benzoic acid
SMILESCCCOC1CCCN(c2ccc(C(=O)O)c(Br)c2F)C1
InChIInChI=1S/C15H19BrFNO3/c1-2-8-21-10-4-3-7-18(9-10)12-6-5-11(15(19)20)13(16)14(12)17/h5-6,10H,2-4,7-9H2,1H3,(H,19,20)
InChIKeyMTFICRPUJGCVOT-UHFFFAOYSA-N
MW360.22 g/mol
LogP3.68
Rot. Bonds5

About 2-bromo-3-fluoro-4-(3-propoxypiperidin-1-yl)benzoic acid

2-bromo-3-fluoro-4-(3-propoxypiperidin-1-yl)benzoic acid (PubChem CID 107540244) has the molecular formula C15H19BrFNO3 and a molecular weight of 360.22 g/mol. Its IUPAC name is 2-bromo-3-fluoro-4-(3-propoxypiperidin-1-yl)benzoic acid.

Molecular Properties

Compound Name2-bromo-3-fluoro-4-(3-propoxypiperidin-1-yl)benzoic acid
PubChem CID107540244
Molecular FormulaC15H19BrFNO3
Molecular Weight360.22 g/mol
Exact Mass359.05
IUPAC Name2-bromo-3-fluoro-4-(3-propoxypiperidin-1-yl)benzoic acid
SMILESCCCOC1CCCN(c2ccc(C(=O)O)c(Br)c2F)C1
InChIInChI=1S/C15H19BrFNO3/c1-2-8-21-10-4-3-7-18(9-10)12-6-5-11(15(19)20)13(16)14(12)17/h5-6,10H,2-4,7-9H2,1H3,(H,19,20)
InChIKeyMTFICRPUJGCVOT-UHFFFAOYSA-N
XLogP3.68
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.22
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-bromo-2-(3-propoxypiperidin-1-yl)phenyl]ethanone
CID 82967445
1-[5-bromo-2-(3-propoxypiperidin-1-yl)phenyl]ethanone
CID 82967366
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
4-bromo-2-(3-propoxypiperidin-1-yl)benzenecarbothioamide
CID 114902998
5-bromo-2-(3-propoxypiperidin-1-yl)aniline
CID 54985623
1-[3-bromo-4-(3-propoxypiperidin-1-yl)phenyl]ethanol
CID 62910076
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-bromo-2-(3-propoxypiperidin-1-yl)aniline
CID 65343390
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

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-fluoro-4-(3-propoxypiperidin-1-yl)benzoic acid?
The IUPAC name of 2-bromo-3-fluoro-4-(3-propoxypiperidin-1-yl)benzoic acid (CID 107540244) is 2-bromo-3-fluoro-4-(3-propoxypiperidin-1-yl)benzoic acid.
What is the SMILES notation for 2-bromo-3-fluoro-4-(3-propoxypiperidin-1-yl)benzoic acid?
The canonical SMILES for 2-bromo-3-fluoro-4-(3-propoxypiperidin-1-yl)benzoic acid is CCCOC1CCCN(c2ccc(C(=O)O)c(Br)c2F)C1.
What is the InChIKey of 2-bromo-3-fluoro-4-(3-propoxypiperidin-1-yl)benzoic acid?
The InChIKey is MTFICRPUJGCVOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrFNO3/c1-2-8-21-10-4-3-7-18(9-10)12-6-5-11(15(19)20)13(16)14(12)17/h5-6,10H,2-4,7-9H2,1H3,(H,19,20).
What are the key properties of 2-bromo-3-fluoro-4-(3-propoxypiperidin-1-yl)benzoic acid?
2-bromo-3-fluoro-4-(3-propoxypiperidin-1-yl)benzoic acid has a molecular weight of 360.22 g/mol, XLogP of 3.68, 5 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-(3-propoxypiperidin-1-yl)benzoic acid is sourced from PubChem (CID 107540244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).