2-fluoro-5-[4-(2-methoxyphenyl)piperazin-1-yl]benzoic acid

C18H19FN2O3 — CID 110452691

IUPAC2-fluoro-5-[4-(2-methoxyphenyl)piperazin-1-yl]benzoic acid
SMILESCOc1ccccc1N1CCN(c2ccc(F)c(C(=O)O)c2)CC1
InChIInChI=1S/C18H19FN2O3/c1-24-17-5-3-2-4-16(17)21-10-8-20(9-11-21)13-6-7-15(19)14(12-13)18(22)23/h2-7,12H,8-11H2,1H3,(H,22,23)
InChIKeyLIPTWOQMRZJPTR-UHFFFAOYSA-N
MW330.36 g/mol
LogP2.86
Rot. Bonds4

About 2-fluoro-5-[4-(2-methoxyphenyl)piperazin-1-yl]benzoic acid

2-fluoro-5-[4-(2-methoxyphenyl)piperazin-1-yl]benzoic acid (PubChem CID 110452691) has the molecular formula C18H19FN2O3 and a molecular weight of 330.36 g/mol. Its IUPAC name is 2-fluoro-5-[4-(2-methoxyphenyl)piperazin-1-yl]benzoic acid.

Molecular Properties

Compound Name2-fluoro-5-[4-(2-methoxyphenyl)piperazin-1-yl]benzoic acid
PubChem CID110452691
Molecular FormulaC18H19FN2O3
Molecular Weight330.36 g/mol
Exact Mass330.14
IUPAC Name2-fluoro-5-[4-(2-methoxyphenyl)piperazin-1-yl]benzoic acid
SMILESCOc1ccccc1N1CCN(c2ccc(F)c(C(=O)O)c2)CC1
InChIInChI=1S/C18H19FN2O3/c1-24-17-5-3-2-4-16(17)21-10-8-20(9-11-21)13-6-7-15(19)14(12-13)18(22)23/h2-7,12H,8-11H2,1H3,(H,22,23)
InChIKeyLIPTWOQMRZJPTR-UHFFFAOYSA-N
XLogP2.86
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.36
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

azanium 5-[4-(2-methoxyphenyl)piperazin-1-yl]-2-nitrobenzoate
CID 24812703
5-[4-(2-methoxyphenyl)piperazin-1-yl]-2-[(3-methylbenzoyl)amino]benzoic acid
CID 50781854
N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]phenyl]acetamide
CID 44590474
1-[3-chloro-5-[4-(2-methoxyphenyl)piperazin-1-yl]phenyl]ethanone
CID 110453058
5-[4-(2-chlorophenyl)piperazin-1-yl]-2-[(2-methoxybenzoyl)amino]benzoic acid
CID 50782404
[2-[4-(2-methoxyphenyl)piperazine-1-carbonyl]phenyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 4116089
1-(2-methoxyphenyl)-4-nitrosopiperazine
CID 154814146
5-[(4-chlorobenzoyl)amino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzoic acid
CID 46362988
2-[(2-methoxybenzoyl)amino]-5-[4-(4-methoxyphenyl)piperazin-1-yl]benzoic acid
CID 50782341
[4-(2,5-dimethoxyphenyl)piperazin-1-yl]-(2-fluorophenyl)methanone
CID 113077801
2-methoxy-5-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylbenzoic acid
CID 2324705
(2-bromo-4-fluorophenyl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 9033985

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[4-(2-methoxyphenyl)piperazin-1-yl]benzoic acid?
The IUPAC name of 2-fluoro-5-[4-(2-methoxyphenyl)piperazin-1-yl]benzoic acid (CID 110452691) is 2-fluoro-5-[4-(2-methoxyphenyl)piperazin-1-yl]benzoic acid.
What is the SMILES notation for 2-fluoro-5-[4-(2-methoxyphenyl)piperazin-1-yl]benzoic acid?
The canonical SMILES for 2-fluoro-5-[4-(2-methoxyphenyl)piperazin-1-yl]benzoic acid is COc1ccccc1N1CCN(c2ccc(F)c(C(=O)O)c2)CC1.
What is the InChIKey of 2-fluoro-5-[4-(2-methoxyphenyl)piperazin-1-yl]benzoic acid?
The InChIKey is LIPTWOQMRZJPTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN2O3/c1-24-17-5-3-2-4-16(17)21-10-8-20(9-11-21)13-6-7-15(19)14(12-13)18(22)23/h2-7,12H,8-11H2,1H3,(H,22,23).
What are the key properties of 2-fluoro-5-[4-(2-methoxyphenyl)piperazin-1-yl]benzoic acid?
2-fluoro-5-[4-(2-methoxyphenyl)piperazin-1-yl]benzoic acid has a molecular weight of 330.36 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[4-(2-methoxyphenyl)piperazin-1-yl]benzoic acid is sourced from PubChem (CID 110452691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).