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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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).