3-fluoro-2-methoxy-5-(piperazin-1-ylmethyl)benzoic acid

C13H17FN2O3 — CID 117424318

IUPAC3-fluoro-2-methoxy-5-(piperazin-1-ylmethyl)benzoic acid
SMILESCOc1c(F)cc(CN2CCNCC2)cc1C(=O)O
InChIInChI=1S/C13H17FN2O3/c1-19-12-10(13(17)18)6-9(7-11(12)14)8-16-4-2-15-3-5-16/h6-7,15H,2-5,8H2,1H3,(H,17,18)
InChIKeyXIUPMBUJOJTWGN-UHFFFAOYSA-N
MW268.29 g/mol
LogP0.94
Rot. Bonds4

About 3-fluoro-2-methoxy-5-(piperazin-1-ylmethyl)benzoic acid

3-fluoro-2-methoxy-5-(piperazin-1-ylmethyl)benzoic acid (PubChem CID 117424318) has the molecular formula C13H17FN2O3 and a molecular weight of 268.29 g/mol. Its IUPAC name is 3-fluoro-2-methoxy-5-(piperazin-1-ylmethyl)benzoic acid.

Molecular Properties

Compound Name3-fluoro-2-methoxy-5-(piperazin-1-ylmethyl)benzoic acid
PubChem CID117424318
Molecular FormulaC13H17FN2O3
Molecular Weight268.29 g/mol
Exact Mass268.12
IUPAC Name3-fluoro-2-methoxy-5-(piperazin-1-ylmethyl)benzoic acid
SMILESCOc1c(F)cc(CN2CCNCC2)cc1C(=O)O
InChIInChI=1S/C13H17FN2O3/c1-19-12-10(13(17)18)6-9(7-11(12)14)8-16-4-2-15-3-5-16/h6-7,15H,2-5,8H2,1H3,(H,17,18)
InChIKeyXIUPMBUJOJTWGN-UHFFFAOYSA-N
XLogP0.94
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-fluoro-2-methoxy-5-(piperazin-1-ylmethyl)phenol
CID 117353440
1-[(2,6-dimethoxy-4-pyridinyl)methyl]piperazine
CID 84700154
3-fluoro-5-(fluoromethyl)-2-methoxybenzoic acid
CID 84670427
1-[(5-ethyl-3-fluoro-2-methoxyphenyl)methyl]piperazine
CID 117384414
1-[(3-fluoro-5-methoxy-4-methylphenyl)methyl]piperazine
CID 83842778
5-(3-carboxypropyl)-3-fluoro-2-methoxybenzoic acid
CID 117393487
1-[2-(3-fluoro-4,5-dimethoxyphenyl)ethyl]piperazine
CID 117424695
1-[(4-ethyl-3-fluorophenyl)methyl]piperazine
CID 122519320
3-fluoro-2-methyl-5-(piperazin-1-ylmethyl)aniline
CID 82509599
6-fluoro-2-methoxy-3-(piperazin-1-ylmethyl)phenol
CID 117353436
1-[(4-methoxy-3-methyl-5-propan-2-ylphenyl)methyl]piperazine
CID 117411213
1-[(3-fluoro-2-methoxyphenyl)methyl]piperazine
CID 82509697

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-methoxy-5-(piperazin-1-ylmethyl)benzoic acid?
The IUPAC name of 3-fluoro-2-methoxy-5-(piperazin-1-ylmethyl)benzoic acid (CID 117424318) is 3-fluoro-2-methoxy-5-(piperazin-1-ylmethyl)benzoic acid.
What is the SMILES notation for 3-fluoro-2-methoxy-5-(piperazin-1-ylmethyl)benzoic acid?
The canonical SMILES for 3-fluoro-2-methoxy-5-(piperazin-1-ylmethyl)benzoic acid is COc1c(F)cc(CN2CCNCC2)cc1C(=O)O.
What is the InChIKey of 3-fluoro-2-methoxy-5-(piperazin-1-ylmethyl)benzoic acid?
The InChIKey is XIUPMBUJOJTWGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O3/c1-19-12-10(13(17)18)6-9(7-11(12)14)8-16-4-2-15-3-5-16/h6-7,15H,2-5,8H2,1H3,(H,17,18).
What are the key properties of 3-fluoro-2-methoxy-5-(piperazin-1-ylmethyl)benzoic acid?
3-fluoro-2-methoxy-5-(piperazin-1-ylmethyl)benzoic acid has a molecular weight of 268.29 g/mol, XLogP of 0.94, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-methoxy-5-(piperazin-1-ylmethyl)benzoic acid is sourced from PubChem (CID 117424318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).