2-[4-[(3-bromo-4-fluorophenyl)methyl]piperazin-1-yl]ethanol

C13H18BrFN2O — CID 767660

IUPAC2-[4-[(3-bromo-4-fluorophenyl)methyl]piperazin-1-yl]ethanol
SMILESOCCN1CCN(Cc2ccc(F)c(Br)c2)CC1
InChIInChI=1S/C13H18BrFN2O/c14-12-9-11(1-2-13(12)15)10-17-5-3-16(4-6-17)7-8-18/h1-2,9,18H,3-8,10H2
InChIKeyCAJXGIXKIFDDJC-UHFFFAOYSA-N
MW317.20 g/mol
LogP1.70
Rot. Bonds4

About 2-[4-[(3-bromo-4-fluorophenyl)methyl]piperazin-1-yl]ethanol

2-[4-[(3-bromo-4-fluorophenyl)methyl]piperazin-1-yl]ethanol (PubChem CID 767660) has the molecular formula C13H18BrFN2O and a molecular weight of 317.20 g/mol. Its IUPAC name is 2-[4-[(3-bromo-4-fluorophenyl)methyl]piperazin-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[(3-bromo-4-fluorophenyl)methyl]piperazin-1-yl]ethanol
PubChem CID767660
Molecular FormulaC13H18BrFN2O
Molecular Weight317.20 g/mol
Exact Mass316.06
IUPAC Name2-[4-[(3-bromo-4-fluorophenyl)methyl]piperazin-1-yl]ethanol
SMILESOCCN1CCN(Cc2ccc(F)c(Br)c2)CC1
InChIInChI=1S/C13H18BrFN2O/c14-12-9-11(1-2-13(12)15)10-17-5-3-16(4-6-17)7-8-18/h1-2,9,18H,3-8,10H2
InChIKeyCAJXGIXKIFDDJC-UHFFFAOYSA-N
XLogP1.70
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.20
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-bromo-4-fluorophenyl)methyl]piperazin-1-yl]ethanol?
The IUPAC name of 2-[4-[(3-bromo-4-fluorophenyl)methyl]piperazin-1-yl]ethanol (CID 767660) is 2-[4-[(3-bromo-4-fluorophenyl)methyl]piperazin-1-yl]ethanol.
What is the SMILES notation for 2-[4-[(3-bromo-4-fluorophenyl)methyl]piperazin-1-yl]ethanol?
The canonical SMILES for 2-[4-[(3-bromo-4-fluorophenyl)methyl]piperazin-1-yl]ethanol is OCCN1CCN(Cc2ccc(F)c(Br)c2)CC1.
What is the InChIKey of 2-[4-[(3-bromo-4-fluorophenyl)methyl]piperazin-1-yl]ethanol?
The InChIKey is CAJXGIXKIFDDJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrFN2O/c14-12-9-11(1-2-13(12)15)10-17-5-3-16(4-6-17)7-8-18/h1-2,9,18H,3-8,10H2.
What are the key properties of 2-[4-[(3-bromo-4-fluorophenyl)methyl]piperazin-1-yl]ethanol?
2-[4-[(3-bromo-4-fluorophenyl)methyl]piperazin-1-yl]ethanol has a molecular weight of 317.20 g/mol, XLogP of 1.70, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-bromo-4-fluorophenyl)methyl]piperazin-1-yl]ethanol is sourced from PubChem (CID 767660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).