4-bromo-3-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenol

C13H16BrF3N2O — CID 82979313

IUPAC4-bromo-3-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenol
SMILESOc1ccc(Br)c(CN2CCN(CC(F)(F)F)CC2)c1
InChIInChI=1S/C13H16BrF3N2O/c14-12-2-1-11(20)7-10(12)8-18-3-5-19(6-4-18)9-13(15,16)17/h1-2,7,20H,3-6,8-9H2
InChIKeyXZMLGZASPXBAEB-UHFFFAOYSA-N
MW353.18 g/mol
LogP2.83
Rot. Bonds3

About 4-bromo-3-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenol

4-bromo-3-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenol (PubChem CID 82979313) has the molecular formula C13H16BrF3N2O and a molecular weight of 353.18 g/mol. Its IUPAC name is 4-bromo-3-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenol.

Molecular Properties

Compound Name4-bromo-3-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenol
PubChem CID82979313
Molecular FormulaC13H16BrF3N2O
Molecular Weight353.18 g/mol
Exact Mass352.04
IUPAC Name4-bromo-3-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenol
SMILESOc1ccc(Br)c(CN2CCN(CC(F)(F)F)CC2)c1
InChIInChI=1S/C13H16BrF3N2O/c14-12-2-1-11(20)7-10(12)8-18-3-5-19(6-4-18)9-13(15,16)17/h1-2,7,20H,3-6,8-9H2
InChIKeyXZMLGZASPXBAEB-UHFFFAOYSA-N
XLogP2.83
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.18
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenol?
The IUPAC name of 4-bromo-3-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenol (CID 82979313) is 4-bromo-3-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenol.
What is the SMILES notation for 4-bromo-3-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenol?
The canonical SMILES for 4-bromo-3-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenol is Oc1ccc(Br)c(CN2CCN(CC(F)(F)F)CC2)c1.
What is the InChIKey of 4-bromo-3-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenol?
The InChIKey is XZMLGZASPXBAEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrF3N2O/c14-12-2-1-11(20)7-10(12)8-18-3-5-19(6-4-18)9-13(15,16)17/h1-2,7,20H,3-6,8-9H2.
What are the key properties of 4-bromo-3-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenol?
4-bromo-3-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenol has a molecular weight of 353.18 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenol is sourced from PubChem (CID 82979313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).