5-fluoro-2-[(3,3,4-trimethylpiperazin-1-yl)methyl]benzoic acid

C15H21FN2O2 — CID 63620210

IUPAC5-fluoro-2-[(3,3,4-trimethylpiperazin-1-yl)methyl]benzoic acid
SMILESCN1CCN(Cc2ccc(F)cc2C(=O)O)CC1(C)C
InChIInChI=1S/C15H21FN2O2/c1-15(2)10-18(7-6-17(15)3)9-11-4-5-12(16)8-13(11)14(19)20/h4-5,8H,6-7,9-10H2,1-3H3,(H,19,20)
InChIKeyBFXHZVFZXUXNNU-UHFFFAOYSA-N
MW280.34 g/mol
LogP2.05
Rot. Bonds3

About 5-fluoro-2-[(3,3,4-trimethylpiperazin-1-yl)methyl]benzoic acid

5-fluoro-2-[(3,3,4-trimethylpiperazin-1-yl)methyl]benzoic acid (PubChem CID 63620210) has the molecular formula C15H21FN2O2 and a molecular weight of 280.34 g/mol. Its IUPAC name is 5-fluoro-2-[(3,3,4-trimethylpiperazin-1-yl)methyl]benzoic acid.

Molecular Properties

Compound Name5-fluoro-2-[(3,3,4-trimethylpiperazin-1-yl)methyl]benzoic acid
PubChem CID63620210
Molecular FormulaC15H21FN2O2
Molecular Weight280.34 g/mol
Exact Mass280.16
IUPAC Name5-fluoro-2-[(3,3,4-trimethylpiperazin-1-yl)methyl]benzoic acid
SMILESCN1CCN(Cc2ccc(F)cc2C(=O)O)CC1(C)C
InChIInChI=1S/C15H21FN2O2/c1-15(2)10-18(7-6-17(15)3)9-11-4-5-12(16)8-13(11)14(19)20/h4-5,8H,6-7,9-10H2,1-3H3,(H,19,20)
InChIKeyBFXHZVFZXUXNNU-UHFFFAOYSA-N
XLogP2.05
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.34
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-fluoro-2-[(3,3,4-trimethylpiperazin-1-yl)methyl]aniline
CID 55216753
3-methyl-4-[(3,3,4-trimethylpiperazin-1-yl)methyl]benzoic acid
CID 114485540
1-(5-fluoro-2-hydroxyphenyl)-2-(3,3,4-trimethylpiperazin-1-yl)ethanone
CID 63634102
2-(1,3-dihydroisoindol-2-ylmethyl)-5-fluorobenzoic acid
CID 63289404
3-[(3,3,4-trimethylpiperazin-1-yl)methyl]thiophene-2-carboxylic acid
CID 63639065
2-[(4-ethyl-3-methylpiperazin-1-yl)methyl]-5-fluorobenzoic acid
CID 63619708
3-fluoro-4-[(3,3,4-trimethylpiperazin-1-yl)methyl]benzenecarbothioamide
CID 63609889
2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)-5-fluorobenzoic acid
CID 113336310
5-fluoro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)benzoic acid
CID 66369866
5-fluoro-2-[(2-methylmorpholin-4-yl)methyl]benzoic acid
CID 55170973
5-[(3,3,4-trimethylpiperazin-1-yl)methyl]thiophene-2-carboxylic acid
CID 63610264
5-fluoro-2-[(2-oxo-1-pyridinyl)methyl]benzoic acid
CID 63292697

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[(3,3,4-trimethylpiperazin-1-yl)methyl]benzoic acid?
The IUPAC name of 5-fluoro-2-[(3,3,4-trimethylpiperazin-1-yl)methyl]benzoic acid (CID 63620210) is 5-fluoro-2-[(3,3,4-trimethylpiperazin-1-yl)methyl]benzoic acid.
What is the SMILES notation for 5-fluoro-2-[(3,3,4-trimethylpiperazin-1-yl)methyl]benzoic acid?
The canonical SMILES for 5-fluoro-2-[(3,3,4-trimethylpiperazin-1-yl)methyl]benzoic acid is CN1CCN(Cc2ccc(F)cc2C(=O)O)CC1(C)C.
What is the InChIKey of 5-fluoro-2-[(3,3,4-trimethylpiperazin-1-yl)methyl]benzoic acid?
The InChIKey is BFXHZVFZXUXNNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2O2/c1-15(2)10-18(7-6-17(15)3)9-11-4-5-12(16)8-13(11)14(19)20/h4-5,8H,6-7,9-10H2,1-3H3,(H,19,20).
What are the key properties of 5-fluoro-2-[(3,3,4-trimethylpiperazin-1-yl)methyl]benzoic acid?
5-fluoro-2-[(3,3,4-trimethylpiperazin-1-yl)methyl]benzoic acid has a molecular weight of 280.34 g/mol, XLogP of 2.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[(3,3,4-trimethylpiperazin-1-yl)methyl]benzoic acid is sourced from PubChem (CID 63620210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).