2-[(4-ethyl-3-methylpiperazin-1-yl)methyl]-5-fluorobenzoic acid

C15H21FN2O2 — CID 63619708

IUPAC2-[(4-ethyl-3-methylpiperazin-1-yl)methyl]-5-fluorobenzoic acid
SMILESCCN1CCN(Cc2ccc(F)cc2C(=O)O)CC1C
InChIInChI=1S/C15H21FN2O2/c1-3-18-7-6-17(9-11(18)2)10-12-4-5-13(16)8-14(12)15(19)20/h4-5,8,11H,3,6-7,9-10H2,1-2H3,(H,19,20)
InChIKeySIANKFFCNFGBEL-UHFFFAOYSA-N
MW280.34 g/mol
LogP2.05
Rot. Bonds4

About 2-[(4-ethyl-3-methylpiperazin-1-yl)methyl]-5-fluorobenzoic acid

2-[(4-ethyl-3-methylpiperazin-1-yl)methyl]-5-fluorobenzoic acid (PubChem CID 63619708) has the molecular formula C15H21FN2O2 and a molecular weight of 280.34 g/mol. Its IUPAC name is 2-[(4-ethyl-3-methylpiperazin-1-yl)methyl]-5-fluorobenzoic acid.

Molecular Properties

Compound Name2-[(4-ethyl-3-methylpiperazin-1-yl)methyl]-5-fluorobenzoic acid
PubChem CID63619708
Molecular FormulaC15H21FN2O2
Molecular Weight280.34 g/mol
Exact Mass280.16
IUPAC Name2-[(4-ethyl-3-methylpiperazin-1-yl)methyl]-5-fluorobenzoic acid
SMILESCCN1CCN(Cc2ccc(F)cc2C(=O)O)CC1C
InChIInChI=1S/C15H21FN2O2/c1-3-18-7-6-17(9-11(18)2)10-12-4-5-13(16)8-14(12)15(19)20/h4-5,8,11H,3,6-7,9-10H2,1-2H3,(H,19,20)
InChIKeySIANKFFCNFGBEL-UHFFFAOYSA-N
XLogP2.05
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
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

5-fluoro-2-[(2-methylmorpholin-4-yl)methyl]benzoic acid
CID 55170973
5-fluoro-2-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]benzoic acid
CID 79935111
[4-[(4-ethyl-3-methylpiperazin-1-yl)methyl]-3-fluorophenyl]boronic acid
CID 63635022
2-(4-ethyl-3-methylpiperazin-1-yl)-1-(5-fluoro-2-methoxyphenyl)ethanone
CID 63609080
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
3-[(4-ethyl-3-methylpiperazin-1-yl)methyl]-4-methoxybenzoic acid
CID 63635444
4-[(4-ethyl-3-methylpiperazin-1-yl)methyl]benzoic acid
CID 63609405
(4-ethyl-3-methylpiperazin-1-yl)-(5-fluoro-2-hydroxyphenyl)methanone
CID 115299105
2-(1,3-dihydroisoindol-2-ylmethyl)-5-fluorobenzoic acid
CID 63289404
5-fluoro-2-[(3,3,4-trimethylpiperazin-1-yl)methyl]benzoic acid
CID 63620210
(2-bromo-5-fluorophenyl)-(4-ethyl-3-methylpiperazin-1-yl)methanone
CID 55216223

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethyl-3-methylpiperazin-1-yl)methyl]-5-fluorobenzoic acid?
The IUPAC name of 2-[(4-ethyl-3-methylpiperazin-1-yl)methyl]-5-fluorobenzoic acid (CID 63619708) is 2-[(4-ethyl-3-methylpiperazin-1-yl)methyl]-5-fluorobenzoic acid.
What is the SMILES notation for 2-[(4-ethyl-3-methylpiperazin-1-yl)methyl]-5-fluorobenzoic acid?
The canonical SMILES for 2-[(4-ethyl-3-methylpiperazin-1-yl)methyl]-5-fluorobenzoic acid is CCN1CCN(Cc2ccc(F)cc2C(=O)O)CC1C.
What is the InChIKey of 2-[(4-ethyl-3-methylpiperazin-1-yl)methyl]-5-fluorobenzoic acid?
The InChIKey is SIANKFFCNFGBEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2O2/c1-3-18-7-6-17(9-11(18)2)10-12-4-5-13(16)8-14(12)15(19)20/h4-5,8,11H,3,6-7,9-10H2,1-2H3,(H,19,20).
What are the key properties of 2-[(4-ethyl-3-methylpiperazin-1-yl)methyl]-5-fluorobenzoic acid?
2-[(4-ethyl-3-methylpiperazin-1-yl)methyl]-5-fluorobenzoic acid has a molecular weight of 280.34 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethyl-3-methylpiperazin-1-yl)methyl]-5-fluorobenzoic acid is sourced from PubChem (CID 63619708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).