2-fluoro-4-[(2S)-2-methylpiperazin-1-yl]benzoic acid

C12H15FN2O2 — CID 99909361

IUPAC2-fluoro-4-[(2S)-2-methylpiperazin-1-yl]benzoic acid
SMILESC[C@H]1CNCCN1c1ccc(C(=O)O)c(F)c1
InChIInChI=1S/C12H15FN2O2/c1-8-7-14-4-5-15(8)9-2-3-10(12(16)17)11(13)6-9/h2-3,6,8,14H,4-5,7H2,1H3,(H,16,17)/t8-/m0/s1
InChIKeyOPWDREIMYTUPDL-QMMMGPOBSA-N
MW238.26 g/mol
LogP1.32
Rot. Bonds2

About 2-fluoro-4-[(2S)-2-methylpiperazin-1-yl]benzoic acid

2-fluoro-4-[(2S)-2-methylpiperazin-1-yl]benzoic acid (PubChem CID 99909361) has the molecular formula C12H15FN2O2 and a molecular weight of 238.26 g/mol. Its IUPAC name is 2-fluoro-4-[(2S)-2-methylpiperazin-1-yl]benzoic acid.

Molecular Properties

Compound Name2-fluoro-4-[(2S)-2-methylpiperazin-1-yl]benzoic acid
PubChem CID99909361
Molecular FormulaC12H15FN2O2
Molecular Weight238.26 g/mol
Exact Mass238.11
IUPAC Name2-fluoro-4-[(2S)-2-methylpiperazin-1-yl]benzoic acid
SMILESC[C@H]1CNCCN1c1ccc(C(=O)O)c(F)c1
InChIInChI=1S/C12H15FN2O2/c1-8-7-14-4-5-15(8)9-2-3-10(12(16)17)11(13)6-9/h2-3,6,8,14H,4-5,7H2,1H3,(H,16,17)/t8-/m0/s1
InChIKeyOPWDREIMYTUPDL-QMMMGPOBSA-N
XLogP1.32
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.26
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-4-(2-methylpiperazin-1-yl)benzoic acid
CID 76853894
(2S)-1-(4-fluoro-3-methylphenyl)-2-methylpiperazine
CID 121448830
3-[(2S)-2-methylpiperazin-1-yl]benzoic acid
CID 45073187
(2S)-1-(4-fluoro-3-methoxyphenyl)-2-methylpiperazine
CID 96908124
6-(2-methylpiperazin-1-yl)quinoline-2-carboxylic acid
CID 155401536
1-[2-fluoro-4-[(2R)-2-methylpiperazin-1-yl]phenyl]-1,3-diazinane-2,4-dione
CID 171406445
4-(2,3-dimethylpiperidin-1-yl)-2-fluorobenzoic acid
CID 115485324
3-fluoro-N-methyl-5-[(2R)-2-methylpiperazin-1-yl]pyridine-2-carboxamide
CID 167179068
1-(3-chloro-4-methylphenyl)-2-methylpiperazine
CID 64939185
2-methyl-1-[4-(trifluoromethylsulfonyl)phenyl]piperazine
CID 62674069
(2-fluoro-4-methylphenyl)-(2-methylpiperazin-1-yl)methanone;hydrochloride
CID 119472703
(4-bromo-2-fluorophenyl)-[(2R)-2-methylpiperazin-1-yl]methanone
CID 82705543

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[(2S)-2-methylpiperazin-1-yl]benzoic acid?
The IUPAC name of 2-fluoro-4-[(2S)-2-methylpiperazin-1-yl]benzoic acid (CID 99909361) is 2-fluoro-4-[(2S)-2-methylpiperazin-1-yl]benzoic acid.
What is the SMILES notation for 2-fluoro-4-[(2S)-2-methylpiperazin-1-yl]benzoic acid?
The canonical SMILES for 2-fluoro-4-[(2S)-2-methylpiperazin-1-yl]benzoic acid is C[C@H]1CNCCN1c1ccc(C(=O)O)c(F)c1.
What is the InChIKey of 2-fluoro-4-[(2S)-2-methylpiperazin-1-yl]benzoic acid?
The InChIKey is OPWDREIMYTUPDL-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H15FN2O2/c1-8-7-14-4-5-15(8)9-2-3-10(12(16)17)11(13)6-9/h2-3,6,8,14H,4-5,7H2,1H3,(H,16,17)/t8-/m0/s1.
What are the key properties of 2-fluoro-4-[(2S)-2-methylpiperazin-1-yl]benzoic acid?
2-fluoro-4-[(2S)-2-methylpiperazin-1-yl]benzoic acid has a molecular weight of 238.26 g/mol, XLogP of 1.32, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[(2S)-2-methylpiperazin-1-yl]benzoic acid is sourced from PubChem (CID 99909361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).