2-(2,5-dimethylpiperidin-1-yl)-6-fluorobenzoic acid

C14H18FNO2 — CID 79511024

IUPAC2-(2,5-dimethylpiperidin-1-yl)-6-fluorobenzoic acid
SMILESCC1CCC(C)N(c2cccc(F)c2C(=O)O)C1
InChIInChI=1S/C14H18FNO2/c1-9-6-7-10(2)16(8-9)12-5-3-4-11(15)13(12)14(17)18/h3-5,9-10H,6-8H2,1-2H3,(H,17,18)
InChIKeyWTYWQFIJCFNNFI-UHFFFAOYSA-N
MW251.30 g/mol
LogP3.15
Rot. Bonds2

About 2-(2,5-dimethylpiperidin-1-yl)-6-fluorobenzoic acid

2-(2,5-dimethylpiperidin-1-yl)-6-fluorobenzoic acid (PubChem CID 79511024) has the molecular formula C14H18FNO2 and a molecular weight of 251.30 g/mol. Its IUPAC name is 2-(2,5-dimethylpiperidin-1-yl)-6-fluorobenzoic acid.

Molecular Properties

Compound Name2-(2,5-dimethylpiperidin-1-yl)-6-fluorobenzoic acid
PubChem CID79511024
Molecular FormulaC14H18FNO2
Molecular Weight251.30 g/mol
Exact Mass251.13
IUPAC Name2-(2,5-dimethylpiperidin-1-yl)-6-fluorobenzoic acid
SMILESCC1CCC(C)N(c2cccc(F)c2C(=O)O)C1
InChIInChI=1S/C14H18FNO2/c1-9-6-7-10(2)16(8-9)12-5-3-4-11(15)13(12)14(17)18/h3-5,9-10H,6-8H2,1-2H3,(H,17,18)
InChIKeyWTYWQFIJCFNNFI-UHFFFAOYSA-N
XLogP3.15
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.30
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethylpiperidin-1-yl)-6-fluorobenzoic acid?
The IUPAC name of 2-(2,5-dimethylpiperidin-1-yl)-6-fluorobenzoic acid (CID 79511024) is 2-(2,5-dimethylpiperidin-1-yl)-6-fluorobenzoic acid.
What is the SMILES notation for 2-(2,5-dimethylpiperidin-1-yl)-6-fluorobenzoic acid?
The canonical SMILES for 2-(2,5-dimethylpiperidin-1-yl)-6-fluorobenzoic acid is CC1CCC(C)N(c2cccc(F)c2C(=O)O)C1.
What is the InChIKey of 2-(2,5-dimethylpiperidin-1-yl)-6-fluorobenzoic acid?
The InChIKey is WTYWQFIJCFNNFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO2/c1-9-6-7-10(2)16(8-9)12-5-3-4-11(15)13(12)14(17)18/h3-5,9-10H,6-8H2,1-2H3,(H,17,18).
What are the key properties of 2-(2,5-dimethylpiperidin-1-yl)-6-fluorobenzoic acid?
2-(2,5-dimethylpiperidin-1-yl)-6-fluorobenzoic acid has a molecular weight of 251.30 g/mol, XLogP of 3.15, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethylpiperidin-1-yl)-6-fluorobenzoic acid is sourced from PubChem (CID 79511024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).