2,3-difluoro-4-(3,3,4-trimethylpiperazin-1-yl)benzoic acid

C14H18F2N2O2 — CID 107935740

IUPAC2,3-difluoro-4-(3,3,4-trimethylpiperazin-1-yl)benzoic acid
SMILESCN1CCN(c2ccc(C(=O)O)c(F)c2F)CC1(C)C
InChIInChI=1S/C14H18F2N2O2/c1-14(2)8-18(7-6-17(14)3)10-5-4-9(13(19)20)11(15)12(10)16/h4-5H,6-8H2,1-3H3,(H,19,20)
InChIKeyGMPHZYPBYDGKRO-UHFFFAOYSA-N
MW284.31 g/mol
LogP2.19
Rot. Bonds2

About 2,3-difluoro-4-(3,3,4-trimethylpiperazin-1-yl)benzoic acid

2,3-difluoro-4-(3,3,4-trimethylpiperazin-1-yl)benzoic acid (PubChem CID 107935740) has the molecular formula C14H18F2N2O2 and a molecular weight of 284.31 g/mol. Its IUPAC name is 2,3-difluoro-4-(3,3,4-trimethylpiperazin-1-yl)benzoic acid.

Molecular Properties

Compound Name2,3-difluoro-4-(3,3,4-trimethylpiperazin-1-yl)benzoic acid
PubChem CID107935740
Molecular FormulaC14H18F2N2O2
Molecular Weight284.31 g/mol
Exact Mass284.13
IUPAC Name2,3-difluoro-4-(3,3,4-trimethylpiperazin-1-yl)benzoic acid
SMILESCN1CCN(c2ccc(C(=O)O)c(F)c2F)CC1(C)C
InChIInChI=1S/C14H18F2N2O2/c1-14(2)8-18(7-6-17(14)3)10-5-4-9(13(19)20)11(15)12(10)16/h4-5H,6-8H2,1-3H3,(H,19,20)
InChIKeyGMPHZYPBYDGKRO-UHFFFAOYSA-N
XLogP2.19
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2,3-difluoro-4-(3,3,4-trimethylpiperazin-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

2-amino-3-(3,3,4-trimethylpiperazin-1-yl)benzoic acid
CID 115546139
3-[3-fluoro-4-(3,3,4-trimethylpiperazin-1-yl)phenyl]prop-2-enoic acid
CID 77002718
1-[2-(3,3,4-trimethylpiperazin-1-yl)phenyl]ethanone
CID 63610409
4-(4-aminopiperidin-1-yl)-2,3-difluorobenzoic acid
CID 79841068
[3-fluoro-4-(3,3,4-trimethylpiperazin-1-yl)phenyl]methanamine
CID 55216553
4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2,3-difluorobenzoic acid
CID 79840313
2,3-difluoro-4-[4-(methylaminomethyl)piperidin-1-yl]benzoic acid
CID 79840498
(1R)-1-[3-fluoro-4-(3,3,4-trimethylpiperazin-1-yl)phenyl]ethanamine
CID 55216383
4-[4-(ethylaminomethyl)piperidin-1-yl]-2,3-difluorobenzoic acid
CID 80546612
1-[3-fluoro-4-(3,3,4-trimethylpiperazin-1-yl)phenyl]-N-methylethanamine
CID 63609919
5-fluoro-2-[(3,3,4-trimethylpiperazin-1-yl)methyl]benzoic acid
CID 63620210
3-fluoro-2-(3,3,4-trimethylpiperazin-1-yl)benzaldehyde
CID 114067125

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-4-(3,3,4-trimethylpiperazin-1-yl)benzoic acid?
The IUPAC name of 2,3-difluoro-4-(3,3,4-trimethylpiperazin-1-yl)benzoic acid (CID 107935740) is 2,3-difluoro-4-(3,3,4-trimethylpiperazin-1-yl)benzoic acid.
What is the SMILES notation for 2,3-difluoro-4-(3,3,4-trimethylpiperazin-1-yl)benzoic acid?
The canonical SMILES for 2,3-difluoro-4-(3,3,4-trimethylpiperazin-1-yl)benzoic acid is CN1CCN(c2ccc(C(=O)O)c(F)c2F)CC1(C)C.
What is the InChIKey of 2,3-difluoro-4-(3,3,4-trimethylpiperazin-1-yl)benzoic acid?
The InChIKey is GMPHZYPBYDGKRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2N2O2/c1-14(2)8-18(7-6-17(14)3)10-5-4-9(13(19)20)11(15)12(10)16/h4-5H,6-8H2,1-3H3,(H,19,20).
What are the key properties of 2,3-difluoro-4-(3,3,4-trimethylpiperazin-1-yl)benzoic acid?
2,3-difluoro-4-(3,3,4-trimethylpiperazin-1-yl)benzoic acid has a molecular weight of 284.31 g/mol, XLogP of 2.19, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-4-(3,3,4-trimethylpiperazin-1-yl)benzoic acid is sourced from PubChem (CID 107935740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).