2-(4-tert-butylpiperazin-1-yl)-5-fluorobenzaldehyde

C15H21FN2O — CID 61433274

IUPAC2-(4-tert-butylpiperazin-1-yl)-5-fluorobenzaldehyde
SMILESCC(C)(C)N1CCN(c2ccc(F)cc2C=O)CC1
InChIInChI=1S/C15H21FN2O/c1-15(2,3)18-8-6-17(7-9-18)14-5-4-13(16)10-12(14)11-19/h4-5,10-11H,6-9H2,1-3H3
InChIKeyKNZXOBOWBLKGIP-UHFFFAOYSA-N
MW264.34 g/mol
LogP2.56
Rot. Bonds2

About 2-(4-tert-butylpiperazin-1-yl)-5-fluorobenzaldehyde

2-(4-tert-butylpiperazin-1-yl)-5-fluorobenzaldehyde (PubChem CID 61433274) has the molecular formula C15H21FN2O and a molecular weight of 264.34 g/mol. Its IUPAC name is 2-(4-tert-butylpiperazin-1-yl)-5-fluorobenzaldehyde.

Molecular Properties

Compound Name2-(4-tert-butylpiperazin-1-yl)-5-fluorobenzaldehyde
PubChem CID61433274
Molecular FormulaC15H21FN2O
Molecular Weight264.34 g/mol
Exact Mass264.16
IUPAC Name2-(4-tert-butylpiperazin-1-yl)-5-fluorobenzaldehyde
SMILESCC(C)(C)N1CCN(c2ccc(F)cc2C=O)CC1
InChIInChI=1S/C15H21FN2O/c1-15(2,3)18-8-6-17(7-9-18)14-5-4-13(16)10-12(14)11-19/h4-5,10-11H,6-9H2,1-3H3
InChIKeyKNZXOBOWBLKGIP-UHFFFAOYSA-N
XLogP2.56
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.34
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylpiperazin-1-yl)-5-fluorobenzaldehyde?
The IUPAC name of 2-(4-tert-butylpiperazin-1-yl)-5-fluorobenzaldehyde (CID 61433274) is 2-(4-tert-butylpiperazin-1-yl)-5-fluorobenzaldehyde.
What is the SMILES notation for 2-(4-tert-butylpiperazin-1-yl)-5-fluorobenzaldehyde?
The canonical SMILES for 2-(4-tert-butylpiperazin-1-yl)-5-fluorobenzaldehyde is CC(C)(C)N1CCN(c2ccc(F)cc2C=O)CC1.
What is the InChIKey of 2-(4-tert-butylpiperazin-1-yl)-5-fluorobenzaldehyde?
The InChIKey is KNZXOBOWBLKGIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2O/c1-15(2,3)18-8-6-17(7-9-18)14-5-4-13(16)10-12(14)11-19/h4-5,10-11H,6-9H2,1-3H3.
What are the key properties of 2-(4-tert-butylpiperazin-1-yl)-5-fluorobenzaldehyde?
2-(4-tert-butylpiperazin-1-yl)-5-fluorobenzaldehyde has a molecular weight of 264.34 g/mol, XLogP of 2.56, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylpiperazin-1-yl)-5-fluorobenzaldehyde is sourced from PubChem (CID 61433274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).