1-[(3-bromo-4-fluorophenyl)methyl]-5-tert-butyl-2-ethylpiperazine

C17H26BrFN2 — CID 64841431

IUPAC1-[(3-bromo-4-fluorophenyl)methyl]-5-tert-butyl-2-ethylpiperazine
SMILESCCC1CNC(C(C)(C)C)CN1Cc1ccc(F)c(Br)c1
InChIInChI=1S/C17H26BrFN2/c1-5-13-9-20-16(17(2,3)4)11-21(13)10-12-6-7-15(19)14(18)8-12/h6-8,13,16,20H,5,9-11H2,1-4H3
InChIKeyYFIUGEOWXYCFFL-UHFFFAOYSA-N
MW357.31 g/mol
LogP4.19
Rot. Bonds3

About 1-[(3-bromo-4-fluorophenyl)methyl]-5-tert-butyl-2-ethylpiperazine

1-[(3-bromo-4-fluorophenyl)methyl]-5-tert-butyl-2-ethylpiperazine (PubChem CID 64841431) has the molecular formula C17H26BrFN2 and a molecular weight of 357.31 g/mol. Its IUPAC name is 1-[(3-bromo-4-fluorophenyl)methyl]-5-tert-butyl-2-ethylpiperazine.

Molecular Properties

Compound Name1-[(3-bromo-4-fluorophenyl)methyl]-5-tert-butyl-2-ethylpiperazine
PubChem CID64841431
Molecular FormulaC17H26BrFN2
Molecular Weight357.31 g/mol
Exact Mass356.13
IUPAC Name1-[(3-bromo-4-fluorophenyl)methyl]-5-tert-butyl-2-ethylpiperazine
SMILESCCC1CNC(C(C)(C)C)CN1Cc1ccc(F)c(Br)c1
InChIInChI=1S/C17H26BrFN2/c1-5-13-9-20-16(17(2,3)4)11-21(13)10-12-6-7-15(19)14(18)8-12/h6-8,13,16,20H,5,9-11H2,1-4H3
InChIKeyYFIUGEOWXYCFFL-UHFFFAOYSA-N
XLogP4.19
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.31
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(3-bromo-4-fluorophenyl)methyl]-5-cyclopropyl-2-ethylpiperazine
CID 64862407
5-tert-butyl-1-[(3,4-dimethylphenyl)methyl]-2-ethylpiperazine
CID 64842595
1-[(3-bromo-4-fluorophenyl)methyl]-5-ethyl-2-propylpiperazine
CID 64842505
5-tert-butyl-1-[(4-chloro-2-fluorophenyl)methyl]-2-ethylpiperazine
CID 114860447
5-tert-butyl-1-[(4-iodophenyl)methyl]-2-propylpiperazine
CID 65489981
5-tert-butyl-2-ethyl-1-(pyridin-2-ylmethyl)piperazine
CID 64842793
1-[(3-bromo-4-fluorophenyl)methyl]-2,2,5-triethylpiperazine
CID 64841983
1-[(3-bromo-4-fluorophenyl)methyl]-7-methyl-3-propyl-1,4-diazepane
CID 64869413
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-[(3-bromo-4-methoxyphenyl)methyl]-2-ethyl-5-propan-2-ylpiperazine
CID 64831547
5-tert-butyl-2-ethyl-1-[(4-methyl-3-pyridinyl)methyl]piperazine
CID 114957732

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-4-fluorophenyl)methyl]-5-tert-butyl-2-ethylpiperazine?
The IUPAC name of 1-[(3-bromo-4-fluorophenyl)methyl]-5-tert-butyl-2-ethylpiperazine (CID 64841431) is 1-[(3-bromo-4-fluorophenyl)methyl]-5-tert-butyl-2-ethylpiperazine.
What is the SMILES notation for 1-[(3-bromo-4-fluorophenyl)methyl]-5-tert-butyl-2-ethylpiperazine?
The canonical SMILES for 1-[(3-bromo-4-fluorophenyl)methyl]-5-tert-butyl-2-ethylpiperazine is CCC1CNC(C(C)(C)C)CN1Cc1ccc(F)c(Br)c1.
What is the InChIKey of 1-[(3-bromo-4-fluorophenyl)methyl]-5-tert-butyl-2-ethylpiperazine?
The InChIKey is YFIUGEOWXYCFFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26BrFN2/c1-5-13-9-20-16(17(2,3)4)11-21(13)10-12-6-7-15(19)14(18)8-12/h6-8,13,16,20H,5,9-11H2,1-4H3.
What are the key properties of 1-[(3-bromo-4-fluorophenyl)methyl]-5-tert-butyl-2-ethylpiperazine?
1-[(3-bromo-4-fluorophenyl)methyl]-5-tert-butyl-2-ethylpiperazine has a molecular weight of 357.31 g/mol, XLogP of 4.19, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-4-fluorophenyl)methyl]-5-tert-butyl-2-ethylpiperazine is sourced from PubChem (CID 64841431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).