2-(3-bromo-4-fluorophenyl)-2-(4-tert-butylpiperazin-1-yl)ethanamine

C16H25BrFN3 — CID 61429971

IUPAC2-(3-bromo-4-fluorophenyl)-2-(4-tert-butylpiperazin-1-yl)ethanamine
SMILESCC(C)(C)N1CCN(C(CN)c2ccc(F)c(Br)c2)CC1
InChIInChI=1S/C16H25BrFN3/c1-16(2,3)21-8-6-20(7-9-21)15(11-19)12-4-5-14(18)13(17)10-12/h4-5,10,15H,6-9,11,19H2,1-3H3
InChIKeyQMMIHBKLXSQIMM-UHFFFAOYSA-N
MW358.30 g/mol
LogP3.00
Rot. Bonds3

About 2-(3-bromo-4-fluorophenyl)-2-(4-tert-butylpiperazin-1-yl)ethanamine

2-(3-bromo-4-fluorophenyl)-2-(4-tert-butylpiperazin-1-yl)ethanamine (PubChem CID 61429971) has the molecular formula C16H25BrFN3 and a molecular weight of 358.30 g/mol. Its IUPAC name is 2-(3-bromo-4-fluorophenyl)-2-(4-tert-butylpiperazin-1-yl)ethanamine.

Molecular Properties

Compound Name2-(3-bromo-4-fluorophenyl)-2-(4-tert-butylpiperazin-1-yl)ethanamine
PubChem CID61429971
Molecular FormulaC16H25BrFN3
Molecular Weight358.30 g/mol
Exact Mass357.12
IUPAC Name2-(3-bromo-4-fluorophenyl)-2-(4-tert-butylpiperazin-1-yl)ethanamine
SMILESCC(C)(C)N1CCN(C(CN)c2ccc(F)c(Br)c2)CC1
InChIInChI=1S/C16H25BrFN3/c1-16(2,3)21-8-6-20(7-9-21)15(11-19)12-4-5-14(18)13(17)10-12/h4-5,10,15H,6-9,11,19H2,1-3H3
InChIKeyQMMIHBKLXSQIMM-UHFFFAOYSA-N
XLogP3.00
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.30
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-fluorophenyl)-2-(4-tert-butylpiperazin-1-yl)ethanamine?
The IUPAC name of 2-(3-bromo-4-fluorophenyl)-2-(4-tert-butylpiperazin-1-yl)ethanamine (CID 61429971) is 2-(3-bromo-4-fluorophenyl)-2-(4-tert-butylpiperazin-1-yl)ethanamine.
What is the SMILES notation for 2-(3-bromo-4-fluorophenyl)-2-(4-tert-butylpiperazin-1-yl)ethanamine?
The canonical SMILES for 2-(3-bromo-4-fluorophenyl)-2-(4-tert-butylpiperazin-1-yl)ethanamine is CC(C)(C)N1CCN(C(CN)c2ccc(F)c(Br)c2)CC1.
What is the InChIKey of 2-(3-bromo-4-fluorophenyl)-2-(4-tert-butylpiperazin-1-yl)ethanamine?
The InChIKey is QMMIHBKLXSQIMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BrFN3/c1-16(2,3)21-8-6-20(7-9-21)15(11-19)12-4-5-14(18)13(17)10-12/h4-5,10,15H,6-9,11,19H2,1-3H3.
What are the key properties of 2-(3-bromo-4-fluorophenyl)-2-(4-tert-butylpiperazin-1-yl)ethanamine?
2-(3-bromo-4-fluorophenyl)-2-(4-tert-butylpiperazin-1-yl)ethanamine has a molecular weight of 358.30 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-fluorophenyl)-2-(4-tert-butylpiperazin-1-yl)ethanamine is sourced from PubChem (CID 61429971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).