2-(4-tert-butylpiperazin-1-yl)-5-fluorobenzoic acid

C15H21FN2O2 — CID 61432838

IUPAC2-(4-tert-butylpiperazin-1-yl)-5-fluorobenzoic acid
SMILESCC(C)(C)N1CCN(c2ccc(F)cc2C(=O)O)CC1
InChIInChI=1S/C15H21FN2O2/c1-15(2,3)18-8-6-17(7-9-18)13-5-4-11(16)10-12(13)14(19)20/h4-5,10H,6-9H2,1-3H3,(H,19,20)
InChIKeyBXGZRULSLCUHOP-UHFFFAOYSA-N
MW280.34 g/mol
LogP2.44
Rot. Bonds2

About 2-(4-tert-butylpiperazin-1-yl)-5-fluorobenzoic acid

2-(4-tert-butylpiperazin-1-yl)-5-fluorobenzoic acid (PubChem CID 61432838) has the molecular formula C15H21FN2O2 and a molecular weight of 280.34 g/mol. Its IUPAC name is 2-(4-tert-butylpiperazin-1-yl)-5-fluorobenzoic acid.

Molecular Properties

Compound Name2-(4-tert-butylpiperazin-1-yl)-5-fluorobenzoic acid
PubChem CID61432838
Molecular FormulaC15H21FN2O2
Molecular Weight280.34 g/mol
Exact Mass280.16
IUPAC Name2-(4-tert-butylpiperazin-1-yl)-5-fluorobenzoic acid
SMILESCC(C)(C)N1CCN(c2ccc(F)cc2C(=O)O)CC1
InChIInChI=1S/C15H21FN2O2/c1-15(2,3)18-8-6-17(7-9-18)13-5-4-11(16)10-12(13)14(19)20/h4-5,10H,6-9H2,1-3H3,(H,19,20)
InChIKeyBXGZRULSLCUHOP-UHFFFAOYSA-N
XLogP2.44
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.34
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-tert-butylpiperazin-1-yl)-5-fluorobenzaldehyde
CID 61433274
2-(3-tert-butylazetidin-1-yl)-5-fluorobenzoic acid
CID 79686313
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
5-fluoro-2-[4-(2-methylpropyl)piperazin-1-yl]benzoic acid
CID 62776916
4-(4-tert-butylpiperazin-1-yl)pyridine-3-carboxylic acid
CID 81233072
2-(3-azaspiro[5.5]undecan-3-yl)-5-fluorobenzoic acid
CID 63534808
2-(3,6-dihydro-2H-pyridin-1-yl)-5-fluorobenzoic acid
CID 114411185
2-(2,2-dimethylpropylamino)-5-fluorobenzoic acid
CID 63675024
5-fluoro-2-pyrrol-1-ylbenzoic acid
CID 24700120
1-[5-fluoro-2-(1-oxo-1,4-thiazinan-4-yl)phenyl]ethanone
CID 54976767

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylpiperazin-1-yl)-5-fluorobenzoic acid?
The IUPAC name of 2-(4-tert-butylpiperazin-1-yl)-5-fluorobenzoic acid (CID 61432838) is 2-(4-tert-butylpiperazin-1-yl)-5-fluorobenzoic acid.
What is the SMILES notation for 2-(4-tert-butylpiperazin-1-yl)-5-fluorobenzoic acid?
The canonical SMILES for 2-(4-tert-butylpiperazin-1-yl)-5-fluorobenzoic acid is CC(C)(C)N1CCN(c2ccc(F)cc2C(=O)O)CC1.
What is the InChIKey of 2-(4-tert-butylpiperazin-1-yl)-5-fluorobenzoic acid?
The InChIKey is BXGZRULSLCUHOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2O2/c1-15(2,3)18-8-6-17(7-9-18)13-5-4-11(16)10-12(13)14(19)20/h4-5,10H,6-9H2,1-3H3,(H,19,20).
What are the key properties of 2-(4-tert-butylpiperazin-1-yl)-5-fluorobenzoic acid?
2-(4-tert-butylpiperazin-1-yl)-5-fluorobenzoic acid has a molecular weight of 280.34 g/mol, XLogP of 2.44, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylpiperazin-1-yl)-5-fluorobenzoic acid is sourced from PubChem (CID 61432838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).