3-(2,6-dimethylpiperidin-1-yl)-5-fluorobenzoic acid

C14H18FNO2 — CID 66737826

IUPAC3-(2,6-dimethylpiperidin-1-yl)-5-fluorobenzoic acid
SMILESCC1CCCC(C)N1c1cc(F)cc(C(=O)O)c1
InChIInChI=1S/C14H18FNO2/c1-9-4-3-5-10(2)16(9)13-7-11(14(17)18)6-12(15)8-13/h6-10H,3-5H2,1-2H3,(H,17,18)
InChIKeyUMVIZPXKOQCULE-UHFFFAOYSA-N
MW251.30 g/mol
LogP3.29
Rot. Bonds2

About 3-(2,6-dimethylpiperidin-1-yl)-5-fluorobenzoic acid

3-(2,6-dimethylpiperidin-1-yl)-5-fluorobenzoic acid (PubChem CID 66737826) has the molecular formula C14H18FNO2 and a molecular weight of 251.30 g/mol. Its IUPAC name is 3-(2,6-dimethylpiperidin-1-yl)-5-fluorobenzoic acid.

Molecular Properties

Compound Name3-(2,6-dimethylpiperidin-1-yl)-5-fluorobenzoic acid
PubChem CID66737826
Molecular FormulaC14H18FNO2
Molecular Weight251.30 g/mol
Exact Mass251.13
IUPAC Name3-(2,6-dimethylpiperidin-1-yl)-5-fluorobenzoic acid
SMILESCC1CCCC(C)N1c1cc(F)cc(C(=O)O)c1
InChIInChI=1S/C14H18FNO2/c1-9-4-3-5-10(2)16(9)13-7-11(14(17)18)6-12(15)8-13/h6-10H,3-5H2,1-2H3,(H,17,18)
InChIKeyUMVIZPXKOQCULE-UHFFFAOYSA-N
XLogP3.29
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 ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dimethylpiperidin-1-yl)-5-fluorobenzoic acid?
The IUPAC name of 3-(2,6-dimethylpiperidin-1-yl)-5-fluorobenzoic acid (CID 66737826) is 3-(2,6-dimethylpiperidin-1-yl)-5-fluorobenzoic acid.
What is the SMILES notation for 3-(2,6-dimethylpiperidin-1-yl)-5-fluorobenzoic acid?
The canonical SMILES for 3-(2,6-dimethylpiperidin-1-yl)-5-fluorobenzoic acid is CC1CCCC(C)N1c1cc(F)cc(C(=O)O)c1.
What is the InChIKey of 3-(2,6-dimethylpiperidin-1-yl)-5-fluorobenzoic acid?
The InChIKey is UMVIZPXKOQCULE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO2/c1-9-4-3-5-10(2)16(9)13-7-11(14(17)18)6-12(15)8-13/h6-10H,3-5H2,1-2H3,(H,17,18).
What are the key properties of 3-(2,6-dimethylpiperidin-1-yl)-5-fluorobenzoic acid?
3-(2,6-dimethylpiperidin-1-yl)-5-fluorobenzoic acid has a molecular weight of 251.30 g/mol, XLogP of 3.29, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dimethylpiperidin-1-yl)-5-fluorobenzoic acid is sourced from PubChem (CID 66737826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).