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

C14H17BrFNO3 — CID 107540548

IUPAC2-bromo-3-fluoro-4-(3-methoxy-4-methylpiperidin-1-yl)benzoic acid
SMILESCOC1CN(c2ccc(C(=O)O)c(Br)c2F)CCC1C
InChIInChI=1S/C14H17BrFNO3/c1-8-5-6-17(7-11(8)20-2)10-4-3-9(14(18)19)12(15)13(10)16/h3-4,8,11H,5-7H2,1-2H3,(H,18,19)
InChIKeyVDENUJGNOXGXJD-UHFFFAOYSA-N
MW346.20 g/mol
LogP3.15
Rot. Bonds3

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

2-bromo-3-fluoro-4-(3-methoxy-4-methylpiperidin-1-yl)benzoic acid (PubChem CID 107540548) has the molecular formula C14H17BrFNO3 and a molecular weight of 346.20 g/mol. Its IUPAC name is 2-bromo-3-fluoro-4-(3-methoxy-4-methylpiperidin-1-yl)benzoic acid.

Molecular Properties

Compound Name2-bromo-3-fluoro-4-(3-methoxy-4-methylpiperidin-1-yl)benzoic acid
PubChem CID107540548
Molecular FormulaC14H17BrFNO3
Molecular Weight346.20 g/mol
Exact Mass345.04
IUPAC Name2-bromo-3-fluoro-4-(3-methoxy-4-methylpiperidin-1-yl)benzoic acid
SMILESCOC1CN(c2ccc(C(=O)O)c(Br)c2F)CCC1C
InChIInChI=1S/C14H17BrFNO3/c1-8-5-6-17(7-11(8)20-2)10-4-3-9(14(18)19)12(15)13(10)16/h3-4,8,11H,5-7H2,1-2H3,(H,18,19)
InChIKeyVDENUJGNOXGXJD-UHFFFAOYSA-N
XLogP3.15
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.20
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-4-(3,4-dimethylpiperidin-1-yl)-3-fluorobenzoic acid
CID 107540517
2-bromo-3-fluoro-4-(3-methoxy-4-methylpiperidin-1-yl)benzenecarbothioamide
CID 107535472
[2-bromo-3-fluoro-4-(3-methoxy-4-methylpiperidin-1-yl)phenyl]methanamine
CID 107532524
2-bromo-3-fluoro-4-(3-methoxy-4-methylpiperidin-1-yl)benzonitrile
CID 107534127
2-(3-methoxy-4-methylpiperidin-1-yl)-5-methylbenzoic acid
CID 102958674
2-bromo-4-(3-tert-butylpyrrolidin-1-yl)-3-fluorobenzoic acid
CID 107540467
2-bromo-3-fluoro-4-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)benzoic acid
CID 107540379
4-(3-methoxy-4-methylpiperidin-1-yl)pyridine-3-carboxylic acid
CID 102958667
4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-bromo-3-fluorobenzoic acid
CID 107540433
methyl 2-bromo-3-fluoro-4-(4-hydroxypiperidin-1-yl)benzoate
CID 174254701
2-bromo-3-fluoro-4-(3-propoxypiperidin-1-yl)benzoic acid
CID 107540244
3-chloro-4-(3-methoxy-4-methylpiperidin-1-yl)benzoic acid
CID 102965809

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-fluoro-4-(3-methoxy-4-methylpiperidin-1-yl)benzoic acid?
The IUPAC name of 2-bromo-3-fluoro-4-(3-methoxy-4-methylpiperidin-1-yl)benzoic acid (CID 107540548) is 2-bromo-3-fluoro-4-(3-methoxy-4-methylpiperidin-1-yl)benzoic acid.
What is the SMILES notation for 2-bromo-3-fluoro-4-(3-methoxy-4-methylpiperidin-1-yl)benzoic acid?
The canonical SMILES for 2-bromo-3-fluoro-4-(3-methoxy-4-methylpiperidin-1-yl)benzoic acid is COC1CN(c2ccc(C(=O)O)c(Br)c2F)CCC1C.
What is the InChIKey of 2-bromo-3-fluoro-4-(3-methoxy-4-methylpiperidin-1-yl)benzoic acid?
The InChIKey is VDENUJGNOXGXJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrFNO3/c1-8-5-6-17(7-11(8)20-2)10-4-3-9(14(18)19)12(15)13(10)16/h3-4,8,11H,5-7H2,1-2H3,(H,18,19).
What are the key properties of 2-bromo-3-fluoro-4-(3-methoxy-4-methylpiperidin-1-yl)benzoic acid?
2-bromo-3-fluoro-4-(3-methoxy-4-methylpiperidin-1-yl)benzoic acid has a molecular weight of 346.20 g/mol, XLogP of 3.15, 3 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-methoxy-4-methylpiperidin-1-yl)benzoic acid is sourced from PubChem (CID 107540548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).