5-tert-butyl-1-(2,6-difluoro-3-methylphenyl)-2-ethylpiperazine

C17H26F2N2 — CID 82802883

IUPAC5-tert-butyl-1-(2,6-difluoro-3-methylphenyl)-2-ethylpiperazine
SMILESCCC1CNC(C(C)(C)C)CN1c1c(F)ccc(C)c1F
InChIInChI=1S/C17H26F2N2/c1-6-12-9-20-14(17(3,4)5)10-21(12)16-13(18)8-7-11(2)15(16)19/h7-8,12,14,20H,6,9-10H2,1-5H3
InChIKeyRSHFWBVGBNRHBM-UHFFFAOYSA-N
MW296.40 g/mol
LogP3.88
Rot. Bonds2

About 5-tert-butyl-1-(2,6-difluoro-3-methylphenyl)-2-ethylpiperazine

5-tert-butyl-1-(2,6-difluoro-3-methylphenyl)-2-ethylpiperazine (PubChem CID 82802883) has the molecular formula C17H26F2N2 and a molecular weight of 296.40 g/mol. Its IUPAC name is 5-tert-butyl-1-(2,6-difluoro-3-methylphenyl)-2-ethylpiperazine.

Molecular Properties

Compound Name5-tert-butyl-1-(2,6-difluoro-3-methylphenyl)-2-ethylpiperazine
PubChem CID82802883
Molecular FormulaC17H26F2N2
Molecular Weight296.40 g/mol
Exact Mass296.21
IUPAC Name5-tert-butyl-1-(2,6-difluoro-3-methylphenyl)-2-ethylpiperazine
SMILESCCC1CNC(C(C)(C)C)CN1c1c(F)ccc(C)c1F
InChIInChI=1S/C17H26F2N2/c1-6-12-9-20-14(17(3,4)5)10-21(12)16-13(18)8-7-11(2)15(16)19/h7-8,12,14,20H,6,9-10H2,1-5H3
InChIKeyRSHFWBVGBNRHBM-UHFFFAOYSA-N
XLogP3.88
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.40
LogP ≤ 53.88
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-(2,6-difluoro-3-methylphenyl)-2-ethylpiperazine?
The IUPAC name of 5-tert-butyl-1-(2,6-difluoro-3-methylphenyl)-2-ethylpiperazine (CID 82802883) is 5-tert-butyl-1-(2,6-difluoro-3-methylphenyl)-2-ethylpiperazine.
What is the SMILES notation for 5-tert-butyl-1-(2,6-difluoro-3-methylphenyl)-2-ethylpiperazine?
The canonical SMILES for 5-tert-butyl-1-(2,6-difluoro-3-methylphenyl)-2-ethylpiperazine is CCC1CNC(C(C)(C)C)CN1c1c(F)ccc(C)c1F.
What is the InChIKey of 5-tert-butyl-1-(2,6-difluoro-3-methylphenyl)-2-ethylpiperazine?
The InChIKey is RSHFWBVGBNRHBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26F2N2/c1-6-12-9-20-14(17(3,4)5)10-21(12)16-13(18)8-7-11(2)15(16)19/h7-8,12,14,20H,6,9-10H2,1-5H3.
What are the key properties of 5-tert-butyl-1-(2,6-difluoro-3-methylphenyl)-2-ethylpiperazine?
5-tert-butyl-1-(2,6-difluoro-3-methylphenyl)-2-ethylpiperazine has a molecular weight of 296.40 g/mol, XLogP of 3.88, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-1-(2,6-difluoro-3-methylphenyl)-2-ethylpiperazine is sourced from PubChem (CID 82802883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).