4-fluoro-3-(4-phenylpiperazin-1-yl)benzoic acid

C17H17FN2O2 — CID 82537634

IUPAC4-fluoro-3-(4-phenylpiperazin-1-yl)benzoic acid
SMILESO=C(O)c1ccc(F)c(N2CCN(c3ccccc3)CC2)c1
InChIInChI=1S/C17H17FN2O2/c18-15-7-6-13(17(21)22)12-16(15)20-10-8-19(9-11-20)14-4-2-1-3-5-14/h1-7,12H,8-11H2,(H,21,22)
InChIKeyUUVLJTMPVFFUMP-UHFFFAOYSA-N
MW300.33 g/mol
LogP2.85
Rot. Bonds3

About 4-fluoro-3-(4-phenylpiperazin-1-yl)benzoic acid

4-fluoro-3-(4-phenylpiperazin-1-yl)benzoic acid (PubChem CID 82537634) has the molecular formula C17H17FN2O2 and a molecular weight of 300.33 g/mol. Its IUPAC name is 4-fluoro-3-(4-phenylpiperazin-1-yl)benzoic acid.

Molecular Properties

Compound Name4-fluoro-3-(4-phenylpiperazin-1-yl)benzoic acid
PubChem CID82537634
Molecular FormulaC17H17FN2O2
Molecular Weight300.33 g/mol
Exact Mass300.13
IUPAC Name4-fluoro-3-(4-phenylpiperazin-1-yl)benzoic acid
SMILESO=C(O)c1ccc(F)c(N2CCN(c3ccccc3)CC2)c1
InChIInChI=1S/C17H17FN2O2/c18-15-7-6-13(17(21)22)12-16(15)20-10-8-19(9-11-20)14-4-2-1-3-5-14/h1-7,12H,8-11H2,(H,21,22)
InChIKeyUUVLJTMPVFFUMP-UHFFFAOYSA-N
XLogP2.85
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.33
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-fluoro-4-(4-phenylpiperazin-1-yl)benzoic acid
CID 43826185
3-(2,5-dihydropyrrol-1-yl)-4-fluorobenzoic acid
CID 64680605
3-(5-azaspiro[2.3]hexan-5-yl)-4-fluorobenzoic acid
CID 79694414
1-[4-(2-fluorophenyl)piperazin-1-yl]-2-(4-phenylpiperazin-1-yl)ethane-1,2-dione
CID 108532363
3-(1,3-dioxoisoindol-2-yl)-4-fluorobenzoic acid
CID 60828530
3-[4-(3,5-dimethyl-1,2-thiazol-4-yl)piperazin-1-yl]-4-fluorobenzoic acid
CID 164879214
4-[4-(4-carboxyphenyl)piperazin-1-yl]benzoic acid
CID 86748187
3-(2,5-dioxopyrrolidin-1-yl)-4-fluorobenzoic acid
CID 60828364
4-[4-(2-fluorophenyl)piperazine-1-carbonyl]benzoic acid
CID 82183776
3-fluoro-4-pyrrolidin-1-ylbenzoic acid
CID 28604177
3-(3,5-dioxo-1,2,4-triazolidin-4-yl)-4-fluorobenzoic acid
CID 107409437
2-amino-1-[4-[4-(2-fluorophenyl)piperazin-1-yl]phenyl]propan-1-one
CID 83971999

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-(4-phenylpiperazin-1-yl)benzoic acid?
The IUPAC name of 4-fluoro-3-(4-phenylpiperazin-1-yl)benzoic acid (CID 82537634) is 4-fluoro-3-(4-phenylpiperazin-1-yl)benzoic acid.
What is the SMILES notation for 4-fluoro-3-(4-phenylpiperazin-1-yl)benzoic acid?
The canonical SMILES for 4-fluoro-3-(4-phenylpiperazin-1-yl)benzoic acid is O=C(O)c1ccc(F)c(N2CCN(c3ccccc3)CC2)c1.
What is the InChIKey of 4-fluoro-3-(4-phenylpiperazin-1-yl)benzoic acid?
The InChIKey is UUVLJTMPVFFUMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2O2/c18-15-7-6-13(17(21)22)12-16(15)20-10-8-19(9-11-20)14-4-2-1-3-5-14/h1-7,12H,8-11H2,(H,21,22).
What are the key properties of 4-fluoro-3-(4-phenylpiperazin-1-yl)benzoic acid?
4-fluoro-3-(4-phenylpiperazin-1-yl)benzoic acid has a molecular weight of 300.33 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-(4-phenylpiperazin-1-yl)benzoic acid is sourced from PubChem (CID 82537634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).