3-tert-butyl-1-(3-chloro-2-fluorophenyl)piperazine

C14H20ClFN2 — CID 64925681

IUPAC3-tert-butyl-1-(3-chloro-2-fluorophenyl)piperazine
SMILESCC(C)(C)C1CN(c2cccc(Cl)c2F)CCN1
InChIInChI=1S/C14H20ClFN2/c1-14(2,3)12-9-18(8-7-17-12)11-6-4-5-10(15)13(11)16/h4-6,12,17H,7-9H2,1-3H3
InChIKeyLUWIBRBGGUWYGM-UHFFFAOYSA-N
MW270.78 g/mol
LogP3.30
Rot. Bonds1

About 3-tert-butyl-1-(3-chloro-2-fluorophenyl)piperazine

3-tert-butyl-1-(3-chloro-2-fluorophenyl)piperazine (PubChem CID 64925681) has the molecular formula C14H20ClFN2 and a molecular weight of 270.78 g/mol. Its IUPAC name is 3-tert-butyl-1-(3-chloro-2-fluorophenyl)piperazine.

Molecular Properties

Compound Name3-tert-butyl-1-(3-chloro-2-fluorophenyl)piperazine
PubChem CID64925681
Molecular FormulaC14H20ClFN2
Molecular Weight270.78 g/mol
Exact Mass270.13
IUPAC Name3-tert-butyl-1-(3-chloro-2-fluorophenyl)piperazine
SMILESCC(C)(C)C1CN(c2cccc(Cl)c2F)CCN1
InChIInChI=1S/C14H20ClFN2/c1-14(2,3)12-9-18(8-7-17-12)11-6-4-5-10(15)13(11)16/h4-6,12,17H,7-9H2,1-3H3
InChIKeyLUWIBRBGGUWYGM-UHFFFAOYSA-N
XLogP3.30
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.78
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-(3-chloro-2-fluorophenyl)piperazine?
The IUPAC name of 3-tert-butyl-1-(3-chloro-2-fluorophenyl)piperazine (CID 64925681) is 3-tert-butyl-1-(3-chloro-2-fluorophenyl)piperazine.
What is the SMILES notation for 3-tert-butyl-1-(3-chloro-2-fluorophenyl)piperazine?
The canonical SMILES for 3-tert-butyl-1-(3-chloro-2-fluorophenyl)piperazine is CC(C)(C)C1CN(c2cccc(Cl)c2F)CCN1.
What is the InChIKey of 3-tert-butyl-1-(3-chloro-2-fluorophenyl)piperazine?
The InChIKey is LUWIBRBGGUWYGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClFN2/c1-14(2,3)12-9-18(8-7-17-12)11-6-4-5-10(15)13(11)16/h4-6,12,17H,7-9H2,1-3H3.
What are the key properties of 3-tert-butyl-1-(3-chloro-2-fluorophenyl)piperazine?
3-tert-butyl-1-(3-chloro-2-fluorophenyl)piperazine has a molecular weight of 270.78 g/mol, XLogP of 3.30, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-(3-chloro-2-fluorophenyl)piperazine is sourced from PubChem (CID 64925681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).