2-bromo-4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-6-methoxyphenol

C18H20BrFN2O2 — CID 1376926

IUPAC2-bromo-4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-6-methoxyphenol
SMILESCOc1cc(CN2CCN(c3ccc(F)cc3)CC2)cc(Br)c1O
InChIInChI=1S/C18H20BrFN2O2/c1-24-17-11-13(10-16(19)18(17)23)12-21-6-8-22(9-7-21)15-4-2-14(20)3-5-15/h2-5,10-11,23H,6-9,12H2,1H3
InChIKeyCZQHAEFNGUJUDL-UHFFFAOYSA-N
MW395.27 g/mol
LogP3.62
Rot. Bonds4

About 2-bromo-4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-6-methoxyphenol

2-bromo-4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-6-methoxyphenol (PubChem CID 1376926) has the molecular formula C18H20BrFN2O2 and a molecular weight of 395.27 g/mol. Its IUPAC name is 2-bromo-4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-6-methoxyphenol.

Molecular Properties

Compound Name2-bromo-4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-6-methoxyphenol
PubChem CID1376926
Molecular FormulaC18H20BrFN2O2
Molecular Weight395.27 g/mol
Exact Mass394.07
IUPAC Name2-bromo-4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-6-methoxyphenol
SMILESCOc1cc(CN2CCN(c3ccc(F)cc3)CC2)cc(Br)c1O
InChIInChI=1S/C18H20BrFN2O2/c1-24-17-11-13(10-16(19)18(17)23)12-21-6-8-22(9-7-21)15-4-2-14(20)3-5-15/h2-5,10-11,23H,6-9,12H2,1H3
InChIKeyCZQHAEFNGUJUDL-UHFFFAOYSA-N
XLogP3.62
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.27
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-6-methoxyphenol?
The IUPAC name of 2-bromo-4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-6-methoxyphenol (CID 1376926) is 2-bromo-4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-6-methoxyphenol.
What is the SMILES notation for 2-bromo-4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-6-methoxyphenol?
The canonical SMILES for 2-bromo-4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-6-methoxyphenol is COc1cc(CN2CCN(c3ccc(F)cc3)CC2)cc(Br)c1O.
What is the InChIKey of 2-bromo-4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-6-methoxyphenol?
The InChIKey is CZQHAEFNGUJUDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrFN2O2/c1-24-17-11-13(10-16(19)18(17)23)12-21-6-8-22(9-7-21)15-4-2-14(20)3-5-15/h2-5,10-11,23H,6-9,12H2,1H3.
What are the key properties of 2-bromo-4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-6-methoxyphenol?
2-bromo-4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-6-methoxyphenol has a molecular weight of 395.27 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-6-methoxyphenol is sourced from PubChem (CID 1376926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).