5-tert-butyl-1-[(2-fluorophenyl)methyl]-2-propan-2-ylpiperazine

C18H29FN2 — CID 64843383

IUPAC5-tert-butyl-1-[(2-fluorophenyl)methyl]-2-propan-2-ylpiperazine
SMILESCC(C)C1CNC(C(C)(C)C)CN1Cc1ccccc1F
InChIInChI=1S/C18H29FN2/c1-13(2)16-10-20-17(18(3,4)5)12-21(16)11-14-8-6-7-9-15(14)19/h6-9,13,16-17,20H,10-12H2,1-5H3
InChIKeyQPSKLXBQWFXNIT-UHFFFAOYSA-N
MW292.44 g/mol
LogP3.67
Rot. Bonds3

About 5-tert-butyl-1-[(2-fluorophenyl)methyl]-2-propan-2-ylpiperazine

5-tert-butyl-1-[(2-fluorophenyl)methyl]-2-propan-2-ylpiperazine (PubChem CID 64843383) has the molecular formula C18H29FN2 and a molecular weight of 292.44 g/mol. Its IUPAC name is 5-tert-butyl-1-[(2-fluorophenyl)methyl]-2-propan-2-ylpiperazine.

Molecular Properties

Compound Name5-tert-butyl-1-[(2-fluorophenyl)methyl]-2-propan-2-ylpiperazine
PubChem CID64843383
Molecular FormulaC18H29FN2
Molecular Weight292.44 g/mol
Exact Mass292.23
IUPAC Name5-tert-butyl-1-[(2-fluorophenyl)methyl]-2-propan-2-ylpiperazine
SMILESCC(C)C1CNC(C(C)(C)C)CN1Cc1ccccc1F
InChIInChI=1S/C18H29FN2/c1-13(2)16-10-20-17(18(3,4)5)12-21(16)11-14-8-6-7-9-15(14)19/h6-9,13,16-17,20H,10-12H2,1-5H3
InChIKeyQPSKLXBQWFXNIT-UHFFFAOYSA-N
XLogP3.67
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.44
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-1-[(2-fluorophenyl)methyl]-2-propan-2-ylpiperazine?
The IUPAC name of 5-tert-butyl-1-[(2-fluorophenyl)methyl]-2-propan-2-ylpiperazine (CID 64843383) is 5-tert-butyl-1-[(2-fluorophenyl)methyl]-2-propan-2-ylpiperazine.
What is the SMILES notation for 5-tert-butyl-1-[(2-fluorophenyl)methyl]-2-propan-2-ylpiperazine?
The canonical SMILES for 5-tert-butyl-1-[(2-fluorophenyl)methyl]-2-propan-2-ylpiperazine is CC(C)C1CNC(C(C)(C)C)CN1Cc1ccccc1F.
What is the InChIKey of 5-tert-butyl-1-[(2-fluorophenyl)methyl]-2-propan-2-ylpiperazine?
The InChIKey is QPSKLXBQWFXNIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29FN2/c1-13(2)16-10-20-17(18(3,4)5)12-21(16)11-14-8-6-7-9-15(14)19/h6-9,13,16-17,20H,10-12H2,1-5H3.
What are the key properties of 5-tert-butyl-1-[(2-fluorophenyl)methyl]-2-propan-2-ylpiperazine?
5-tert-butyl-1-[(2-fluorophenyl)methyl]-2-propan-2-ylpiperazine has a molecular weight of 292.44 g/mol, XLogP of 3.67, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-1-[(2-fluorophenyl)methyl]-2-propan-2-ylpiperazine is sourced from PubChem (CID 64843383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).