3-fluoro-5-[methyl-(1-methylpiperidin-4-yl)amino]benzoic acid

C14H19FN2O2 — CID 82537873

IUPAC3-fluoro-5-[methyl-(1-methylpiperidin-4-yl)amino]benzoic acid
SMILESCN1CCC(N(C)c2cc(F)cc(C(=O)O)c2)CC1
InChIInChI=1S/C14H19FN2O2/c1-16-5-3-12(4-6-16)17(2)13-8-10(14(18)19)7-11(15)9-13/h7-9,12H,3-6H2,1-2H3,(H,18,19)
InChIKeyCDQNYCUKJMMNGQ-UHFFFAOYSA-N
MW266.32 g/mol
LogP2.05
Rot. Bonds3

About 3-fluoro-5-[methyl-(1-methylpiperidin-4-yl)amino]benzoic acid

3-fluoro-5-[methyl-(1-methylpiperidin-4-yl)amino]benzoic acid (PubChem CID 82537873) has the molecular formula C14H19FN2O2 and a molecular weight of 266.32 g/mol. Its IUPAC name is 3-fluoro-5-[methyl-(1-methylpiperidin-4-yl)amino]benzoic acid.

Molecular Properties

Compound Name3-fluoro-5-[methyl-(1-methylpiperidin-4-yl)amino]benzoic acid
PubChem CID82537873
Molecular FormulaC14H19FN2O2
Molecular Weight266.32 g/mol
Exact Mass266.14
IUPAC Name3-fluoro-5-[methyl-(1-methylpiperidin-4-yl)amino]benzoic acid
SMILESCN1CCC(N(C)c2cc(F)cc(C(=O)O)c2)CC1
InChIInChI=1S/C14H19FN2O2/c1-16-5-3-12(4-6-16)17(2)13-8-10(14(18)19)7-11(15)9-13/h7-9,12H,3-6H2,1-2H3,(H,18,19)
InChIKeyCDQNYCUKJMMNGQ-UHFFFAOYSA-N
XLogP2.05
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-fluoro-3-N-methyl-3-N-(1-methylpiperidin-4-yl)benzene-1,3-diamine
CID 58997309
3-fluoro-5-[methyl(propan-2-yl)amino]benzoic acid
CID 130985573
1-[3-chloro-5-[methyl-(1-methylpiperidin-4-yl)amino]phenyl]ethanone
CID 82535410
N-[3-fluoro-5-(methylaminomethyl)phenyl]-N,1-dimethylpiperidin-4-amine
CID 106530752
3-fluoro-5-(N-methylanilino)benzoic acid
CID 82537620
1-(4-fluorophenyl)-2-[3-[methyl-(1-methylpiperidin-4-yl)amino]phenyl]ethanone
CID 58138663
3-fluoro-4-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]benzoic acid
CID 63073186
1-(3-fluorophenyl)-2-[methyl-(1-methylpiperidin-4-yl)amino]ethanone
CID 43227335
4-fluoro-3-[methyl-(1-methylpiperidin-4-yl)sulfamoyl]benzoic acid
CID 9160518
2,4-difluoro-6-hydroxy-N-[4-[methyl-(1-methylpiperidin-4-yl)amino]phenyl]benzamide
CID 71883384
3-fluoro-2-[methyl-(1-methylpiperidin-4-yl)amino]benzoic acid
CID 55101334
2-(3-fluorophenyl)-2-[methyl-(1-methylpiperidin-4-yl)amino]acetic acid
CID 84747278

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[methyl-(1-methylpiperidin-4-yl)amino]benzoic acid?
The IUPAC name of 3-fluoro-5-[methyl-(1-methylpiperidin-4-yl)amino]benzoic acid (CID 82537873) is 3-fluoro-5-[methyl-(1-methylpiperidin-4-yl)amino]benzoic acid.
What is the SMILES notation for 3-fluoro-5-[methyl-(1-methylpiperidin-4-yl)amino]benzoic acid?
The canonical SMILES for 3-fluoro-5-[methyl-(1-methylpiperidin-4-yl)amino]benzoic acid is CN1CCC(N(C)c2cc(F)cc(C(=O)O)c2)CC1.
What is the InChIKey of 3-fluoro-5-[methyl-(1-methylpiperidin-4-yl)amino]benzoic acid?
The InChIKey is CDQNYCUKJMMNGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2O2/c1-16-5-3-12(4-6-16)17(2)13-8-10(14(18)19)7-11(15)9-13/h7-9,12H,3-6H2,1-2H3,(H,18,19).
What are the key properties of 3-fluoro-5-[methyl-(1-methylpiperidin-4-yl)amino]benzoic acid?
3-fluoro-5-[methyl-(1-methylpiperidin-4-yl)amino]benzoic acid has a molecular weight of 266.32 g/mol, XLogP of 2.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[methyl-(1-methylpiperidin-4-yl)amino]benzoic acid is sourced from PubChem (CID 82537873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).