2-[(4-bromo-3-fluorophenoxy)methyl]oxane-3,4-diol;[6-(trifluoromethyl)pyrazin-2-yl] hypofluorite

C17H16BrF5N2O5 — CID 171558070

IUPAC2-[(4-bromo-3-fluorophenoxy)methyl]oxane-3,4-diol;[6-(trifluoromethyl)pyrazin-2-yl] hypofluorite
SMILESFOc1cncc(C(F)(F)F)n1.OC1CCOC(COc2ccc(Br)c(F)c2)C1O
InChIInChI=1S/C12H14BrFO4.C5H2F4N2O/c13-8-2-1-7(5-9(8)14)18-6-11-12(16)10(15)3-4-17-11;6-5(7,8)3-1-10-2-4(11-3)12-9/h1-2,5,10-12,15-16H,3-4,6H2;1-2H
InChIKeyYNBHZKOCJFVLAS-UHFFFAOYSA-N
MW503.22 g/mol
LogP3.24
Rot. Bonds4

About 2-[(4-bromo-3-fluorophenoxy)methyl]oxane-3,4-diol;[6-(trifluoromethyl)pyrazin-2-yl] hypofluorite

2-[(4-bromo-3-fluorophenoxy)methyl]oxane-3,4-diol;[6-(trifluoromethyl)pyrazin-2-yl] hypofluorite (PubChem CID 171558070) has the molecular formula C17H16BrF5N2O5 and a molecular weight of 503.22 g/mol. Its IUPAC name is 2-[(4-bromo-3-fluorophenoxy)methyl]oxane-3,4-diol;[6-(trifluoromethyl)pyrazin-2-yl] hypofluorite.

Molecular Properties

Compound Name2-[(4-bromo-3-fluorophenoxy)methyl]oxane-3,4-diol;[6-(trifluoromethyl)pyrazin-2-yl] hypofluorite
PubChem CID171558070
Molecular FormulaC17H16BrF5N2O5
Molecular Weight503.22 g/mol
Exact Mass502.02
IUPAC Name2-[(4-bromo-3-fluorophenoxy)methyl]oxane-3,4-diol;[6-(trifluoromethyl)pyrazin-2-yl] hypofluorite
SMILESFOc1cncc(C(F)(F)F)n1.OC1CCOC(COc2ccc(Br)c(F)c2)C1O
InChIInChI=1S/C12H14BrFO4.C5H2F4N2O/c13-8-2-1-7(5-9(8)14)18-6-11-12(16)10(15)3-4-17-11;6-5(7,8)3-1-10-2-4(11-3)12-9/h1-2,5,10-12,15-16H,3-4,6H2;1-2H
InChIKeyYNBHZKOCJFVLAS-UHFFFAOYSA-N
XLogP3.24
TPSA93.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.22
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

5-[2-(2-Bromo-5-fluorophenoxy)ethoxy]pyrazine-2-carbonitrile
CID 68595182
(2R,3R,4S,5S)-2-[(4-bromo-3-fluorophenoxy)methyl]-5-[6-(trifluoromethyl)pyrazin-2-yl]oxyoxane-3,4-diol
CID 171556577
2-[[(3aS,4R,7S,7aR)-4-[(4-bromo-3-fluorophenoxy)methyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-6-(trifluoromethyl)pyrazine
CID 171556604
(2R,3R,4S,5S)-2-[(4-bromo-3-methylphenoxy)methyl]-5-[6-(trifluoromethyl)pyrazin-2-yl]oxyoxane-3,4-diol
CID 171556849
3-(4-Bromo-3-fluorophenoxy)-2,5-dimethylpyrazine
CID 65417750
[6-(4-Bromo-3-fluorophenoxy)pyrazin-2-yl]methanol
CID 66465274
[6-(4-Bromo-2-fluorophenoxy)pyrazin-2-yl]methanol
CID 66468213
[6-(2-Bromo-4-fluorophenoxy)pyrazin-2-yl]methanol
CID 66468443
[6-(3-Bromo-5-fluorophenoxy)pyrazin-2-yl]methanol
CID 81325456
[6-(2-Bromo-5-fluorophenoxy)pyrazin-2-yl]methanol
CID 81526699
2-(4-Bromo-3-fluorophenoxy)-3-methylpyrazine
CID 83063727
[6-(3-Bromo-4-fluorophenoxy)pyrazin-2-yl]methanol
CID 83235148

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-3-fluorophenoxy)methyl]oxane-3,4-diol;[6-(trifluoromethyl)pyrazin-2-yl] hypofluorite?
The IUPAC name of 2-[(4-bromo-3-fluorophenoxy)methyl]oxane-3,4-diol;[6-(trifluoromethyl)pyrazin-2-yl] hypofluorite (CID 171558070) is 2-[(4-bromo-3-fluorophenoxy)methyl]oxane-3,4-diol;[6-(trifluoromethyl)pyrazin-2-yl] hypofluorite.
What is the SMILES notation for 2-[(4-bromo-3-fluorophenoxy)methyl]oxane-3,4-diol;[6-(trifluoromethyl)pyrazin-2-yl] hypofluorite?
The canonical SMILES for 2-[(4-bromo-3-fluorophenoxy)methyl]oxane-3,4-diol;[6-(trifluoromethyl)pyrazin-2-yl] hypofluorite is FOc1cncc(C(F)(F)F)n1.OC1CCOC(COc2ccc(Br)c(F)c2)C1O.
What is the InChIKey of 2-[(4-bromo-3-fluorophenoxy)methyl]oxane-3,4-diol;[6-(trifluoromethyl)pyrazin-2-yl] hypofluorite?
The InChIKey is YNBHZKOCJFVLAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrFO4.C5H2F4N2O/c13-8-2-1-7(5-9(8)14)18-6-11-12(16)10(15)3-4-17-11;6-5(7,8)3-1-10-2-4(11-3)12-9/h1-2,5,10-12,15-16H,3-4,6H2;1-2H.
What are the key properties of 2-[(4-bromo-3-fluorophenoxy)methyl]oxane-3,4-diol;[6-(trifluoromethyl)pyrazin-2-yl] hypofluorite?
2-[(4-bromo-3-fluorophenoxy)methyl]oxane-3,4-diol;[6-(trifluoromethyl)pyrazin-2-yl] hypofluorite has a molecular weight of 503.22 g/mol, XLogP of 3.24, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-3-fluorophenoxy)methyl]oxane-3,4-diol;[6-(trifluoromethyl)pyrazin-2-yl] hypofluorite is sourced from PubChem (CID 171558070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).