2-tert-butyl-1-[(2-chloro-6-fluorophenyl)methyl]piperazine

C15H22ClFN2 — CID 64832751

IUPAC2-tert-butyl-1-[(2-chloro-6-fluorophenyl)methyl]piperazine
SMILESCC(C)(C)C1CNCCN1Cc1c(F)cccc1Cl
InChIInChI=1S/C15H22ClFN2/c1-15(2,3)14-9-18-7-8-19(14)10-11-12(16)5-4-6-13(11)17/h4-6,14,18H,7-10H2,1-3H3
InChIKeyALTBYLJCOTYPEL-UHFFFAOYSA-N
MW284.81 g/mol
LogP3.30
Rot. Bonds2

About 2-tert-butyl-1-[(2-chloro-6-fluorophenyl)methyl]piperazine

2-tert-butyl-1-[(2-chloro-6-fluorophenyl)methyl]piperazine (PubChem CID 64832751) has the molecular formula C15H22ClFN2 and a molecular weight of 284.81 g/mol. Its IUPAC name is 2-tert-butyl-1-[(2-chloro-6-fluorophenyl)methyl]piperazine.

Molecular Properties

Compound Name2-tert-butyl-1-[(2-chloro-6-fluorophenyl)methyl]piperazine
PubChem CID64832751
Molecular FormulaC15H22ClFN2
Molecular Weight284.81 g/mol
Exact Mass284.15
IUPAC Name2-tert-butyl-1-[(2-chloro-6-fluorophenyl)methyl]piperazine
SMILESCC(C)(C)C1CNCCN1Cc1c(F)cccc1Cl
InChIInChI=1S/C15H22ClFN2/c1-15(2,3)14-9-18-7-8-19(14)10-11-12(16)5-4-6-13(11)17/h4-6,14,18H,7-10H2,1-3H3
InChIKeyALTBYLJCOTYPEL-UHFFFAOYSA-N
XLogP3.30
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.81
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1-[(2-chloro-6-fluorophenyl)methyl]piperazine?
The IUPAC name of 2-tert-butyl-1-[(2-chloro-6-fluorophenyl)methyl]piperazine (CID 64832751) is 2-tert-butyl-1-[(2-chloro-6-fluorophenyl)methyl]piperazine.
What is the SMILES notation for 2-tert-butyl-1-[(2-chloro-6-fluorophenyl)methyl]piperazine?
The canonical SMILES for 2-tert-butyl-1-[(2-chloro-6-fluorophenyl)methyl]piperazine is CC(C)(C)C1CNCCN1Cc1c(F)cccc1Cl.
What is the InChIKey of 2-tert-butyl-1-[(2-chloro-6-fluorophenyl)methyl]piperazine?
The InChIKey is ALTBYLJCOTYPEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClFN2/c1-15(2,3)14-9-18-7-8-19(14)10-11-12(16)5-4-6-13(11)17/h4-6,14,18H,7-10H2,1-3H3.
What are the key properties of 2-tert-butyl-1-[(2-chloro-6-fluorophenyl)methyl]piperazine?
2-tert-butyl-1-[(2-chloro-6-fluorophenyl)methyl]piperazine has a molecular weight of 284.81 g/mol, XLogP of 3.30, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1-[(2-chloro-6-fluorophenyl)methyl]piperazine is sourced from PubChem (CID 64832751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).