2,3-difluoro-4-[4-(methylaminomethyl)piperidin-1-yl]benzoic acid

C14H18F2N2O2 — CID 79840498

IUPAC2,3-difluoro-4-[4-(methylaminomethyl)piperidin-1-yl]benzoic acid
SMILESCNCC1CCN(c2ccc(C(=O)O)c(F)c2F)CC1
InChIInChI=1S/C14H18F2N2O2/c1-17-8-9-4-6-18(7-5-9)11-3-2-10(14(19)20)12(15)13(11)16/h2-3,9,17H,4-8H2,1H3,(H,19,20)
InChIKeyTUYWTAVKZVKYQW-UHFFFAOYSA-N
MW284.31 g/mol
LogP2.10
Rot. Bonds4

About 2,3-difluoro-4-[4-(methylaminomethyl)piperidin-1-yl]benzoic acid

2,3-difluoro-4-[4-(methylaminomethyl)piperidin-1-yl]benzoic acid (PubChem CID 79840498) has the molecular formula C14H18F2N2O2 and a molecular weight of 284.31 g/mol. Its IUPAC name is 2,3-difluoro-4-[4-(methylaminomethyl)piperidin-1-yl]benzoic acid.

Molecular Properties

Compound Name2,3-difluoro-4-[4-(methylaminomethyl)piperidin-1-yl]benzoic acid
PubChem CID79840498
Molecular FormulaC14H18F2N2O2
Molecular Weight284.31 g/mol
Exact Mass284.13
IUPAC Name2,3-difluoro-4-[4-(methylaminomethyl)piperidin-1-yl]benzoic acid
SMILESCNCC1CCN(c2ccc(C(=O)O)c(F)c2F)CC1
InChIInChI=1S/C14H18F2N2O2/c1-17-8-9-4-6-18(7-5-9)11-3-2-10(14(19)20)12(15)13(11)16/h2-3,9,17H,4-8H2,1H3,(H,19,20)
InChIKeyTUYWTAVKZVKYQW-UHFFFAOYSA-N
XLogP2.10
TPSA52.57 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 ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2,3-difluoro-4-[4-(methylaminomethyl)piperidin-1-yl]benzoic 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-(ethylaminomethyl)piperidin-1-yl]-2,3-difluorobenzoic acid
CID 80546612
4-(4-aminopiperidin-1-yl)-2,3-difluorobenzoic acid
CID 79841068
4-[4-(2-aminoethyl)piperidin-1-yl]-2,3-difluorobenzoic acid
CID 79841663
N-[[1-[4-(aminomethyl)-2,3-difluorophenyl]piperidin-4-yl]methyl]acetamide
CID 107933077
2,3-difluoro-4-[3-(methoxymethyl)pyrrolidin-1-yl]benzenecarbothioamide
CID 107935037
2-bromo-4-(3,4-dimethylpiperidin-1-yl)-3-fluorobenzoic acid
CID 107540517
2-bromo-3-fluoro-4-(3-methoxy-4-methylpiperidin-1-yl)benzoic acid
CID 107540548
[1-(4-fluorophenyl)cyclopentyl]-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119546090
4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2,3-difluorobenzoic acid
CID 79840313
2-bromo-4-(3-tert-butylpyrrolidin-1-yl)-3-fluorobenzoic acid
CID 107540467
2-[4-(acetamidomethyl)piperidin-1-yl]-4-methylbenzoic acid
CID 102736410
4-(2-ethylpyrrolidin-1-yl)-2,3-difluorobenzoic acid
CID 107935549

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-4-[4-(methylaminomethyl)piperidin-1-yl]benzoic acid?
The IUPAC name of 2,3-difluoro-4-[4-(methylaminomethyl)piperidin-1-yl]benzoic acid (CID 79840498) is 2,3-difluoro-4-[4-(methylaminomethyl)piperidin-1-yl]benzoic acid.
What is the SMILES notation for 2,3-difluoro-4-[4-(methylaminomethyl)piperidin-1-yl]benzoic acid?
The canonical SMILES for 2,3-difluoro-4-[4-(methylaminomethyl)piperidin-1-yl]benzoic acid is CNCC1CCN(c2ccc(C(=O)O)c(F)c2F)CC1.
What is the InChIKey of 2,3-difluoro-4-[4-(methylaminomethyl)piperidin-1-yl]benzoic acid?
The InChIKey is TUYWTAVKZVKYQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2N2O2/c1-17-8-9-4-6-18(7-5-9)11-3-2-10(14(19)20)12(15)13(11)16/h2-3,9,17H,4-8H2,1H3,(H,19,20).
What are the key properties of 2,3-difluoro-4-[4-(methylaminomethyl)piperidin-1-yl]benzoic acid?
2,3-difluoro-4-[4-(methylaminomethyl)piperidin-1-yl]benzoic acid has a molecular weight of 284.31 g/mol, XLogP of 2.10, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-4-[4-(methylaminomethyl)piperidin-1-yl]benzoic acid is sourced from PubChem (CID 79840498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).