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

C17H17FN2O2 — CID 43826185

IUPAC3-fluoro-4-(4-phenylpiperazin-1-yl)benzoic acid
SMILESO=C(O)c1ccc(N2CCN(c3ccccc3)CC2)c(F)c1
InChIInChI=1S/C17H17FN2O2/c18-15-12-13(17(21)22)6-7-16(15)20-10-8-19(9-11-20)14-4-2-1-3-5-14/h1-7,12H,8-11H2,(H,21,22)
InChIKeyDWGMPEMURWLEGT-UHFFFAOYSA-N
MW300.33 g/mol
LogP2.85
Rot. Bonds3

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

3-fluoro-4-(4-phenylpiperazin-1-yl)benzoic acid (PubChem CID 43826185) has the molecular formula C17H17FN2O2 and a molecular weight of 300.33 g/mol. Its IUPAC name is 3-fluoro-4-(4-phenylpiperazin-1-yl)benzoic acid.

Molecular Properties

Compound Name3-fluoro-4-(4-phenylpiperazin-1-yl)benzoic acid
PubChem CID43826185
Molecular FormulaC17H17FN2O2
Molecular Weight300.33 g/mol
Exact Mass300.13
IUPAC Name3-fluoro-4-(4-phenylpiperazin-1-yl)benzoic acid
SMILESO=C(O)c1ccc(N2CCN(c3ccccc3)CC2)c(F)c1
InChIInChI=1S/C17H17FN2O2/c18-15-12-13(17(21)22)6-7-16(15)20-10-8-19(9-11-20)14-4-2-1-3-5-14/h1-7,12H,8-11H2,(H,21,22)
InChIKeyDWGMPEMURWLEGT-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

4-fluoro-3-(4-phenylpiperazin-1-yl)benzoic acid
CID 82537634
3-fluoro-4-pyrrolidin-1-ylbenzoic acid
CID 28604177
4-(4-ethylpiperazin-1-yl)-3-fluorobenzoic acid
CID 28604489
4-(4-cyclopropylpiperazin-1-yl)-3-fluorobenzoic acid
CID 61441707
4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-fluorobenzoic acid
CID 176582674
1-[4-(2-fluorophenyl)piperazin-1-yl]-2-(4-phenylpiperazin-1-yl)ethane-1,2-dione
CID 108532363
4-(3,5-dioxopiperazin-1-yl)-3-fluorobenzoic acid
CID 66083166
3-fluoro-4-(3-fluoropyrrolidin-1-yl)benzoic acid
CID 123634729
4-(4-acetyl-2-fluorophenyl)-N-[3-(4-phenylpiperazin-1-yl)propyl]piperazine-1-carboxamide
CID 112837390
[3-fluoro-4-[4-(4-fluorobenzoyl)piperazin-1-yl]phenyl]-phenylmethanone
CID 1152760
3-(2,5-dihydropyrrol-1-yl)-4-fluorobenzoic acid
CID 64680605
1-[3-fluoro-4-[4-[(2S)-2-hydroxy-2-phenylpropyl]piperazin-1-yl]phenyl]ethanone
CID 52518090

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(4-phenylpiperazin-1-yl)benzoic acid?
The IUPAC name of 3-fluoro-4-(4-phenylpiperazin-1-yl)benzoic acid (CID 43826185) is 3-fluoro-4-(4-phenylpiperazin-1-yl)benzoic acid.
What is the SMILES notation for 3-fluoro-4-(4-phenylpiperazin-1-yl)benzoic acid?
The canonical SMILES for 3-fluoro-4-(4-phenylpiperazin-1-yl)benzoic acid is O=C(O)c1ccc(N2CCN(c3ccccc3)CC2)c(F)c1.
What is the InChIKey of 3-fluoro-4-(4-phenylpiperazin-1-yl)benzoic acid?
The InChIKey is DWGMPEMURWLEGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2O2/c18-15-12-13(17(21)22)6-7-16(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 3-fluoro-4-(4-phenylpiperazin-1-yl)benzoic acid?
3-fluoro-4-(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 3-fluoro-4-(4-phenylpiperazin-1-yl)benzoic acid is sourced from PubChem (CID 43826185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).