2-fluoro-6-[(1-methylpiperidin-3-yl)methylamino]benzoic acid

C14H19FN2O2 — CID 79522921

IUPAC2-fluoro-6-[(1-methylpiperidin-3-yl)methylamino]benzoic acid
SMILESCN1CCCC(CNc2cccc(F)c2C(=O)O)C1
InChIInChI=1S/C14H19FN2O2/c1-17-7-3-4-10(9-17)8-16-12-6-2-5-11(15)13(12)14(18)19/h2,5-6,10,16H,3-4,7-9H2,1H3,(H,18,19)
InChIKeyLGXXLFOBQRSLMC-UHFFFAOYSA-N
MW266.32 g/mol
LogP2.28
Rot. Bonds4

About 2-fluoro-6-[(1-methylpiperidin-3-yl)methylamino]benzoic acid

2-fluoro-6-[(1-methylpiperidin-3-yl)methylamino]benzoic acid (PubChem CID 79522921) has the molecular formula C14H19FN2O2 and a molecular weight of 266.32 g/mol. Its IUPAC name is 2-fluoro-6-[(1-methylpiperidin-3-yl)methylamino]benzoic acid.

Molecular Properties

Compound Name2-fluoro-6-[(1-methylpiperidin-3-yl)methylamino]benzoic acid
PubChem CID79522921
Molecular FormulaC14H19FN2O2
Molecular Weight266.32 g/mol
Exact Mass266.14
IUPAC Name2-fluoro-6-[(1-methylpiperidin-3-yl)methylamino]benzoic acid
SMILESCN1CCCC(CNc2cccc(F)c2C(=O)O)C1
InChIInChI=1S/C14H19FN2O2/c1-17-7-3-4-10(9-17)8-16-12-6-2-5-11(15)13(12)14(18)19/h2,5-6,10,16H,3-4,7-9H2,1H3,(H,18,19)
InChIKeyLGXXLFOBQRSLMC-UHFFFAOYSA-N
XLogP2.28
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-fluoro-N-[(1-methylpiperidin-3-yl)methyl]aniline
CID 62655960
2-fluoro-6-[(1-methylpiperidin-3-yl)amino]benzoic acid
CID 79522040
N,2-dimethyl-3-[(1-methylpiperidin-3-yl)methylamino]benzamide
CID 62658463
3-bromo-2-methyl-N-[(1-methylpiperidin-3-yl)methyl]aniline
CID 107629665
2,3-dimethyl-N-[(1-methylpiperidin-3-yl)methyl]aniline
CID 62655606
2-(ethylamino)-3-fluoro-N-[(1-methylpiperidin-3-yl)methyl]benzamide
CID 62661731
N-(2-fluorophenyl)-2-(1-methylpiperidin-3-yl)acetamide
CID 110858575
2,4-difluoro-5-[(1-methylpiperidin-3-yl)methylamino]benzamide
CID 62654718
5-bromo-2-fluoro-N-[(1-methylpiperidin-3-yl)methyl]aniline
CID 62654177
N-[(1-methylpiperidin-3-yl)methyl]-5,6,7,8-tetrahydronaphthalen-1-amine
CID 62655412
1-[2-[(1-methylpiperidin-3-yl)methylamino]phenyl]ethanol
CID 62658137
3-bromo-4-[(1-methylpiperidin-3-yl)methylamino]benzoic acid
CID 82801301

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-[(1-methylpiperidin-3-yl)methylamino]benzoic acid?
The IUPAC name of 2-fluoro-6-[(1-methylpiperidin-3-yl)methylamino]benzoic acid (CID 79522921) is 2-fluoro-6-[(1-methylpiperidin-3-yl)methylamino]benzoic acid.
What is the SMILES notation for 2-fluoro-6-[(1-methylpiperidin-3-yl)methylamino]benzoic acid?
The canonical SMILES for 2-fluoro-6-[(1-methylpiperidin-3-yl)methylamino]benzoic acid is CN1CCCC(CNc2cccc(F)c2C(=O)O)C1.
What is the InChIKey of 2-fluoro-6-[(1-methylpiperidin-3-yl)methylamino]benzoic acid?
The InChIKey is LGXXLFOBQRSLMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2O2/c1-17-7-3-4-10(9-17)8-16-12-6-2-5-11(15)13(12)14(18)19/h2,5-6,10,16H,3-4,7-9H2,1H3,(H,18,19).
What are the key properties of 2-fluoro-6-[(1-methylpiperidin-3-yl)methylamino]benzoic acid?
2-fluoro-6-[(1-methylpiperidin-3-yl)methylamino]benzoic acid has a molecular weight of 266.32 g/mol, XLogP of 2.28, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-[(1-methylpiperidin-3-yl)methylamino]benzoic acid is sourced from PubChem (CID 79522921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).