4-[4-(2-aminoethyl)piperidin-1-yl]-2,3-difluorobenzoic acid

C14H18F2N2O2 — CID 79841663

IUPAC4-[4-(2-aminoethyl)piperidin-1-yl]-2,3-difluorobenzoic acid
SMILESNCCC1CCN(c2ccc(C(=O)O)c(F)c2F)CC1
InChIInChI=1S/C14H18F2N2O2/c15-12-10(14(19)20)1-2-11(13(12)16)18-7-4-9(3-6-17)5-8-18/h1-2,9H,3-8,17H2,(H,19,20)
InChIKeyWLDJCLIATQJFFA-UHFFFAOYSA-N
MW284.31 g/mol
LogP2.23
Rot. Bonds4

About 4-[4-(2-aminoethyl)piperidin-1-yl]-2,3-difluorobenzoic acid

4-[4-(2-aminoethyl)piperidin-1-yl]-2,3-difluorobenzoic acid (PubChem CID 79841663) has the molecular formula C14H18F2N2O2 and a molecular weight of 284.31 g/mol. Its IUPAC name is 4-[4-(2-aminoethyl)piperidin-1-yl]-2,3-difluorobenzoic acid.

Molecular Properties

Compound Name4-[4-(2-aminoethyl)piperidin-1-yl]-2,3-difluorobenzoic acid
PubChem CID79841663
Molecular FormulaC14H18F2N2O2
Molecular Weight284.31 g/mol
Exact Mass284.13
IUPAC Name4-[4-(2-aminoethyl)piperidin-1-yl]-2,3-difluorobenzoic acid
SMILESNCCC1CCN(c2ccc(C(=O)O)c(F)c2F)CC1
InChIInChI=1S/C14H18F2N2O2/c15-12-10(14(19)20)1-2-11(13(12)16)18-7-4-9(3-6-17)5-8-18/h1-2,9H,3-8,17H2,(H,19,20)
InChIKeyWLDJCLIATQJFFA-UHFFFAOYSA-N
XLogP2.23
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[4-(2-aminoethyl)piperidin-1-yl]-2,3-difluorobenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(4-aminopiperidin-1-yl)-2,3-difluorobenzoic acid
CID 79841068
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
methyl 4-[3-(2-aminoethyl)piperidin-1-yl]-2,3-difluorobenzoate
CID 79835282
methyl 2-[4-(2-aminoethyl)piperidin-1-yl]benzoate
CID 117003563
4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2,3-difluorobenzoic acid
CID 79840313
N-[[1-[4-(aminomethyl)-2,3-difluorophenyl]piperidin-4-yl]methyl]acetamide
CID 107933077
2,3-difluoro-4-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoic acid
CID 168672081
3-[1-(4-bromo-2-fluorophenyl)piperidin-4-yl]propanoic acid
CID 175918832
2-bromo-4-(3-tert-butylpyrrolidin-1-yl)-3-fluorobenzoic acid
CID 107540467
2,3-difluoro-4-[3-(methoxymethyl)pyrrolidin-1-yl]benzenecarbothioamide
CID 107935037
4-(2-ethylpyrrolidin-1-yl)-2,3-difluorobenzoic acid
CID 107935549

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-aminoethyl)piperidin-1-yl]-2,3-difluorobenzoic acid?
The IUPAC name of 4-[4-(2-aminoethyl)piperidin-1-yl]-2,3-difluorobenzoic acid (CID 79841663) is 4-[4-(2-aminoethyl)piperidin-1-yl]-2,3-difluorobenzoic acid.
What is the SMILES notation for 4-[4-(2-aminoethyl)piperidin-1-yl]-2,3-difluorobenzoic acid?
The canonical SMILES for 4-[4-(2-aminoethyl)piperidin-1-yl]-2,3-difluorobenzoic acid is NCCC1CCN(c2ccc(C(=O)O)c(F)c2F)CC1.
What is the InChIKey of 4-[4-(2-aminoethyl)piperidin-1-yl]-2,3-difluorobenzoic acid?
The InChIKey is WLDJCLIATQJFFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2N2O2/c15-12-10(14(19)20)1-2-11(13(12)16)18-7-4-9(3-6-17)5-8-18/h1-2,9H,3-8,17H2,(H,19,20).
What are the key properties of 4-[4-(2-aminoethyl)piperidin-1-yl]-2,3-difluorobenzoic acid?
4-[4-(2-aminoethyl)piperidin-1-yl]-2,3-difluorobenzoic acid has a molecular weight of 284.31 g/mol, XLogP of 2.23, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-aminoethyl)piperidin-1-yl]-2,3-difluorobenzoic acid is sourced from PubChem (CID 79841663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).