2-bromo-4-(3,4-dimethylpiperidin-1-yl)-3-fluorobenzoic acid

C14H17BrFNO2 — CID 107540517

IUPAC2-bromo-4-(3,4-dimethylpiperidin-1-yl)-3-fluorobenzoic acid
SMILESCC1CCN(c2ccc(C(=O)O)c(Br)c2F)CC1C
InChIInChI=1S/C14H17BrFNO2/c1-8-5-6-17(7-9(8)2)11-4-3-10(14(18)19)12(15)13(11)16/h3-4,8-9H,5-7H2,1-2H3,(H,18,19)
InChIKeySYXYOSSTXMAWLE-UHFFFAOYSA-N
MW330.20 g/mol
LogP3.77
Rot. Bonds2

About 2-bromo-4-(3,4-dimethylpiperidin-1-yl)-3-fluorobenzoic acid

2-bromo-4-(3,4-dimethylpiperidin-1-yl)-3-fluorobenzoic acid (PubChem CID 107540517) has the molecular formula C14H17BrFNO2 and a molecular weight of 330.20 g/mol. Its IUPAC name is 2-bromo-4-(3,4-dimethylpiperidin-1-yl)-3-fluorobenzoic acid.

Molecular Properties

Compound Name2-bromo-4-(3,4-dimethylpiperidin-1-yl)-3-fluorobenzoic acid
PubChem CID107540517
Molecular FormulaC14H17BrFNO2
Molecular Weight330.20 g/mol
Exact Mass329.04
IUPAC Name2-bromo-4-(3,4-dimethylpiperidin-1-yl)-3-fluorobenzoic acid
SMILESCC1CCN(c2ccc(C(=O)O)c(Br)c2F)CC1C
InChIInChI=1S/C14H17BrFNO2/c1-8-5-6-17(7-9(8)2)11-4-3-10(14(18)19)12(15)13(11)16/h3-4,8-9H,5-7H2,1-2H3,(H,18,19)
InChIKeySYXYOSSTXMAWLE-UHFFFAOYSA-N
XLogP3.77
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.20
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-bromo-3-fluoro-4-(3-methoxy-4-methylpiperidin-1-yl)benzoic acid
CID 107540548
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-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-bromo-3-fluorobenzoic acid
CID 107540433
2-bromo-4-(3-ethyl-4-methylpiperazin-1-yl)-3-fluorobenzoic acid
CID 107540296
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
methyl 2-bromo-3-fluoro-4-(4-hydroxypiperidin-1-yl)benzoate
CID 174254701
2-bromo-3-fluoro-4-(3-methoxy-4-methylpiperidin-1-yl)benzenecarbothioamide
CID 107535472
2-bromo-3-fluoro-4-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)benzoic acid
CID 106316901
2-bromo-3-fluoro-4-(3-methylpyrrolidin-1-yl)benzenecarboximidamide
CID 107536352
5-bromo-2-(3,4-dimethylpyrrolidin-1-yl)benzoic acid
CID 114895877

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(3,4-dimethylpiperidin-1-yl)-3-fluorobenzoic acid?
The IUPAC name of 2-bromo-4-(3,4-dimethylpiperidin-1-yl)-3-fluorobenzoic acid (CID 107540517) is 2-bromo-4-(3,4-dimethylpiperidin-1-yl)-3-fluorobenzoic acid.
What is the SMILES notation for 2-bromo-4-(3,4-dimethylpiperidin-1-yl)-3-fluorobenzoic acid?
The canonical SMILES for 2-bromo-4-(3,4-dimethylpiperidin-1-yl)-3-fluorobenzoic acid is CC1CCN(c2ccc(C(=O)O)c(Br)c2F)CC1C.
What is the InChIKey of 2-bromo-4-(3,4-dimethylpiperidin-1-yl)-3-fluorobenzoic acid?
The InChIKey is SYXYOSSTXMAWLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrFNO2/c1-8-5-6-17(7-9(8)2)11-4-3-10(14(18)19)12(15)13(11)16/h3-4,8-9H,5-7H2,1-2H3,(H,18,19).
What are the key properties of 2-bromo-4-(3,4-dimethylpiperidin-1-yl)-3-fluorobenzoic acid?
2-bromo-4-(3,4-dimethylpiperidin-1-yl)-3-fluorobenzoic acid has a molecular weight of 330.20 g/mol, XLogP of 3.77, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(3,4-dimethylpiperidin-1-yl)-3-fluorobenzoic acid is sourced from PubChem (CID 107540517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).