4-(4-aminopiperidin-1-yl)-2,3-difluorobenzoic acid

C12H14F2N2O2 — CID 79841068

IUPAC4-(4-aminopiperidin-1-yl)-2,3-difluorobenzoic acid
SMILESNC1CCN(c2ccc(C(=O)O)c(F)c2F)CC1
InChIInChI=1S/C12H14F2N2O2/c13-10-8(12(17)18)1-2-9(11(10)14)16-5-3-7(15)4-6-16/h1-2,7H,3-6,15H2,(H,17,18)
InChIKeyFLJZNBHTTLHTBW-UHFFFAOYSA-N
MW256.25 g/mol
LogP1.59
Rot. Bonds2

About 4-(4-aminopiperidin-1-yl)-2,3-difluorobenzoic acid

4-(4-aminopiperidin-1-yl)-2,3-difluorobenzoic acid (PubChem CID 79841068) has the molecular formula C12H14F2N2O2 and a molecular weight of 256.25 g/mol. Its IUPAC name is 4-(4-aminopiperidin-1-yl)-2,3-difluorobenzoic acid.

Molecular Properties

Compound Name4-(4-aminopiperidin-1-yl)-2,3-difluorobenzoic acid
PubChem CID79841068
Molecular FormulaC12H14F2N2O2
Molecular Weight256.25 g/mol
Exact Mass256.10
IUPAC Name4-(4-aminopiperidin-1-yl)-2,3-difluorobenzoic acid
SMILESNC1CCN(c2ccc(C(=O)O)c(F)c2F)CC1
InChIInChI=1S/C12H14F2N2O2/c13-10-8(12(17)18)1-2-9(11(10)14)16-5-3-7(15)4-6-16/h1-2,7H,3-6,15H2,(H,17,18)
InChIKeyFLJZNBHTTLHTBW-UHFFFAOYSA-N
XLogP1.59
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.25
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[4-(2-aminoethyl)piperidin-1-yl]-2,3-difluorobenzoic acid
CID 79841663
2,3-difluoro-4-[4-(methylaminomethyl)piperidin-1-yl]benzoic acid
CID 79840498
4-[4-(ethylaminomethyl)piperidin-1-yl]-2,3-difluorobenzoic acid
CID 80546612
1-(2,3-difluoro-4-methylphenyl)piperidin-4-amine
CID 107514198
2-(4-aminopiperidin-1-yl)-5-methylbenzoic acid
CID 55082978
2-(4-aminopiperidin-1-yl)-5-chlorobenzoic acid
CID 55009771
2-amino-6-(4-aminopiperidin-1-yl)-3-fluorobenzoic acid
CID 83215108
2-(4-aminopiperidin-1-yl)-5-fluorobenzamide
CID 55232289
4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2,3-difluorobenzoic acid
CID 79840313
4-(4-carbamoyl-2-oxopyrrolidin-1-yl)-2,3-difluorobenzoic acid
CID 168698325
2,3-difluoro-4-(3,3,4-trimethylpiperazin-1-yl)benzoic acid
CID 107935740
7-(3-aminopyrrolidin-1-yl)-8-fluoro-2-oxo-1H-quinoline-3-carboxylic acid
CID 67805444

Frequently Asked Questions

What is the IUPAC name of 4-(4-aminopiperidin-1-yl)-2,3-difluorobenzoic acid?
The IUPAC name of 4-(4-aminopiperidin-1-yl)-2,3-difluorobenzoic acid (CID 79841068) is 4-(4-aminopiperidin-1-yl)-2,3-difluorobenzoic acid.
What is the SMILES notation for 4-(4-aminopiperidin-1-yl)-2,3-difluorobenzoic acid?
The canonical SMILES for 4-(4-aminopiperidin-1-yl)-2,3-difluorobenzoic acid is NC1CCN(c2ccc(C(=O)O)c(F)c2F)CC1.
What is the InChIKey of 4-(4-aminopiperidin-1-yl)-2,3-difluorobenzoic acid?
The InChIKey is FLJZNBHTTLHTBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2N2O2/c13-10-8(12(17)18)1-2-9(11(10)14)16-5-3-7(15)4-6-16/h1-2,7H,3-6,15H2,(H,17,18).
What are the key properties of 4-(4-aminopiperidin-1-yl)-2,3-difluorobenzoic acid?
4-(4-aminopiperidin-1-yl)-2,3-difluorobenzoic acid has a molecular weight of 256.25 g/mol, XLogP of 1.59, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-aminopiperidin-1-yl)-2,3-difluorobenzoic acid is sourced from PubChem (CID 79841068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).