5-tert-butyl-1-[(4-chloro-2-fluorophenyl)methyl]-2-ethylpiperazine

C17H26ClFN2 — CID 114860447

IUPAC5-tert-butyl-1-[(4-chloro-2-fluorophenyl)methyl]-2-ethylpiperazine
SMILESCCC1CNC(C(C)(C)C)CN1Cc1ccc(Cl)cc1F
InChIInChI=1S/C17H26ClFN2/c1-5-14-9-20-16(17(2,3)4)11-21(14)10-12-6-7-13(18)8-15(12)19/h6-8,14,16,20H,5,9-11H2,1-4H3
InChIKeyUSCOBNPLVGKTMP-UHFFFAOYSA-N
MW312.86 g/mol
LogP4.08
Rot. Bonds3

About 5-tert-butyl-1-[(4-chloro-2-fluorophenyl)methyl]-2-ethylpiperazine

5-tert-butyl-1-[(4-chloro-2-fluorophenyl)methyl]-2-ethylpiperazine (PubChem CID 114860447) has the molecular formula C17H26ClFN2 and a molecular weight of 312.86 g/mol. Its IUPAC name is 5-tert-butyl-1-[(4-chloro-2-fluorophenyl)methyl]-2-ethylpiperazine.

Molecular Properties

Compound Name5-tert-butyl-1-[(4-chloro-2-fluorophenyl)methyl]-2-ethylpiperazine
PubChem CID114860447
Molecular FormulaC17H26ClFN2
Molecular Weight312.86 g/mol
Exact Mass312.18
IUPAC Name5-tert-butyl-1-[(4-chloro-2-fluorophenyl)methyl]-2-ethylpiperazine
SMILESCCC1CNC(C(C)(C)C)CN1Cc1ccc(Cl)cc1F
InChIInChI=1S/C17H26ClFN2/c1-5-14-9-20-16(17(2,3)4)11-21(14)10-12-6-7-13(18)8-15(12)19/h6-8,14,16,20H,5,9-11H2,1-4H3
InChIKeyUSCOBNPLVGKTMP-UHFFFAOYSA-N
XLogP4.08
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.86
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(4-chloro-2-fluorophenyl)methyl]-5-cyclopropyl-2-ethylpiperazine
CID 114860665
1-[(3-bromo-4-fluorophenyl)methyl]-5-tert-butyl-2-ethylpiperazine
CID 64841431
1-[(4-chloro-2-fluorophenyl)methyl]-5-methyl-2-propylpiperazine
CID 114860324
1-[(2,4-difluorophenyl)methyl]-2-ethyl-5-propylpiperazine
CID 64845383
5-tert-butyl-1-[(3,4-dimethylphenyl)methyl]-2-ethylpiperazine
CID 64842595
5-tert-butyl-2-ethyl-1-[(4-methyl-3-pyridinyl)methyl]piperazine
CID 114957732
5-tert-butyl-2-ethyl-1-(pyridin-2-ylmethyl)piperazine
CID 64842793
1-[(4-chloro-2-fluorophenyl)methyl]-3-ethylpiperazine
CID 114860278
5-tert-butyl-1-[(2-chloro-5-fluorophenyl)methyl]-2-methylpiperazine
CID 102620665
5-tert-butyl-2-ethyl-1-(3,4,5-trifluorophenyl)piperazine
CID 64940572
5-tert-butyl-1-(2,6-difluoro-3-methylphenyl)-2-ethylpiperazine
CID 82802883
1-[(5-chloro-2-nitrophenyl)methyl]-2,5-diethylpiperazine
CID 79556979

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-1-[(4-chloro-2-fluorophenyl)methyl]-2-ethylpiperazine?
The IUPAC name of 5-tert-butyl-1-[(4-chloro-2-fluorophenyl)methyl]-2-ethylpiperazine (CID 114860447) is 5-tert-butyl-1-[(4-chloro-2-fluorophenyl)methyl]-2-ethylpiperazine.
What is the SMILES notation for 5-tert-butyl-1-[(4-chloro-2-fluorophenyl)methyl]-2-ethylpiperazine?
The canonical SMILES for 5-tert-butyl-1-[(4-chloro-2-fluorophenyl)methyl]-2-ethylpiperazine is CCC1CNC(C(C)(C)C)CN1Cc1ccc(Cl)cc1F.
What is the InChIKey of 5-tert-butyl-1-[(4-chloro-2-fluorophenyl)methyl]-2-ethylpiperazine?
The InChIKey is USCOBNPLVGKTMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26ClFN2/c1-5-14-9-20-16(17(2,3)4)11-21(14)10-12-6-7-13(18)8-15(12)19/h6-8,14,16,20H,5,9-11H2,1-4H3.
What are the key properties of 5-tert-butyl-1-[(4-chloro-2-fluorophenyl)methyl]-2-ethylpiperazine?
5-tert-butyl-1-[(4-chloro-2-fluorophenyl)methyl]-2-ethylpiperazine has a molecular weight of 312.86 g/mol, XLogP of 4.08, 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-[(4-chloro-2-fluorophenyl)methyl]-2-ethylpiperazine is sourced from PubChem (CID 114860447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).