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

C15H21FN2O2 — CID 62776916

IUPAC5-fluoro-2-[4-(2-methylpropyl)piperazin-1-yl]benzoic acid
SMILESCC(C)CN1CCN(c2ccc(F)cc2C(=O)O)CC1
InChIInChI=1S/C15H21FN2O2/c1-11(2)10-17-5-7-18(8-6-17)14-4-3-12(16)9-13(14)15(19)20/h3-4,9,11H,5-8,10H2,1-2H3,(H,19,20)
InChIKeyHCDSUKGPZCTCSQ-UHFFFAOYSA-N
MW280.34 g/mol
LogP2.30
Rot. Bonds4

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

5-fluoro-2-[4-(2-methylpropyl)piperazin-1-yl]benzoic acid (PubChem CID 62776916) has the molecular formula C15H21FN2O2 and a molecular weight of 280.34 g/mol. Its IUPAC name is 5-fluoro-2-[4-(2-methylpropyl)piperazin-1-yl]benzoic acid.

Molecular Properties

Compound Name5-fluoro-2-[4-(2-methylpropyl)piperazin-1-yl]benzoic acid
PubChem CID62776916
Molecular FormulaC15H21FN2O2
Molecular Weight280.34 g/mol
Exact Mass280.16
IUPAC Name5-fluoro-2-[4-(2-methylpropyl)piperazin-1-yl]benzoic acid
SMILESCC(C)CN1CCN(c2ccc(F)cc2C(=O)O)CC1
InChIInChI=1S/C15H21FN2O2/c1-11(2)10-17-5-7-18(8-6-17)14-4-3-12(16)9-13(14)15(19)20/h3-4,9,11H,5-8,10H2,1-2H3,(H,19,20)
InChIKeyHCDSUKGPZCTCSQ-UHFFFAOYSA-N
XLogP2.30
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.34
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-fluoro-N'-hydroxy-2-[4-(2-methylpropyl)piperazin-1-yl]benzenecarboximidamide
CID 77004304
(1R)-1-[5-fluoro-2-[4-(2-methylpropyl)piperazin-1-yl]phenyl]ethanamine
CID 63368809
2-(4-tert-butylpiperazin-1-yl)-5-fluorobenzoic acid
CID 61432838
(5-fluoro-2-hydroxyphenyl)-[4-(2-methylpropyl)piperazin-1-yl]methanone
CID 79882938
5-fluoro-2-(4-methylpiperidin-1-yl)benzoic acid
CID 43312941
5-fluoro-2-thiomorpholin-4-ylbenzoic acid
CID 171782891
2-(3,3-dimethylazetidin-1-yl)-5-fluorobenzoic acid
CID 79686730
1-(2-fluoro-4-isocyanophenyl)-4-(2-methylpropyl)piperazine
CID 164836679
(2-bromo-4-fluorophenyl)-[4-(2-methylpropyl)piperazin-1-yl]methanone
CID 60698441
N-[[3-fluoro-4-[4-(2-methylpropyl)piperazin-1-yl]phenyl]methyl]ethanamine
CID 62775695
2-(3-azaspiro[5.5]undecan-3-yl)-5-fluorobenzoic acid
CID 63534808
2-(3-tert-butylazetidin-1-yl)-5-fluorobenzoic acid
CID 79686313

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[4-(2-methylpropyl)piperazin-1-yl]benzoic acid?
The IUPAC name of 5-fluoro-2-[4-(2-methylpropyl)piperazin-1-yl]benzoic acid (CID 62776916) is 5-fluoro-2-[4-(2-methylpropyl)piperazin-1-yl]benzoic acid.
What is the SMILES notation for 5-fluoro-2-[4-(2-methylpropyl)piperazin-1-yl]benzoic acid?
The canonical SMILES for 5-fluoro-2-[4-(2-methylpropyl)piperazin-1-yl]benzoic acid is CC(C)CN1CCN(c2ccc(F)cc2C(=O)O)CC1.
What is the InChIKey of 5-fluoro-2-[4-(2-methylpropyl)piperazin-1-yl]benzoic acid?
The InChIKey is HCDSUKGPZCTCSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2O2/c1-11(2)10-17-5-7-18(8-6-17)14-4-3-12(16)9-13(14)15(19)20/h3-4,9,11H,5-8,10H2,1-2H3,(H,19,20).
What are the key properties of 5-fluoro-2-[4-(2-methylpropyl)piperazin-1-yl]benzoic acid?
5-fluoro-2-[4-(2-methylpropyl)piperazin-1-yl]benzoic acid has a molecular weight of 280.34 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[4-(2-methylpropyl)piperazin-1-yl]benzoic acid is sourced from PubChem (CID 62776916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).