1-[2,6-dibromo-4-[2-[3,5-dibromo-4-(2-hydroxy-3-morpholin-4-ylpropoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-3-morpholin-4-ylpropan-2-ol

C29H32Br4F6N2O6 — CID 46900896

IUPAC1-[2,6-dibromo-4-[2-[3,5-dibromo-4-(2-hydroxy-3-morpholin-4-ylpropoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-3-morpholin-4-ylpropan-2-ol
SMILESOC(COc1c(Br)cc(C(c2cc(Br)c(OCC(O)CN3CCOCC3)c(Br)c2)(C(F)(F)F)C(F)(F)F)cc1Br)CN1CCOCC1
InChIInChI=1S/C29H32Br4F6N2O6/c30-21-9-17(10-22(31)25(21)46-15-19(42)13-40-1-5-44-6-2-40)27(28(34,35)36,29(37,38)39)18-11-23(32)26(24(33)12-18)47-16-20(43)14-41-3-7-45-8-4-41/h9-12,19-20,42-43H,1-8,13-16H2
InChIKeyOHOBNUOBOCABGF-UHFFFAOYSA-N
MW938.19 g/mol
LogP6.29
Rot. Bonds12

About 1-[2,6-dibromo-4-[2-[3,5-dibromo-4-(2-hydroxy-3-morpholin-4-ylpropoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-3-morpholin-4-ylpropan-2-ol

1-[2,6-dibromo-4-[2-[3,5-dibromo-4-(2-hydroxy-3-morpholin-4-ylpropoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-3-morpholin-4-ylpropan-2-ol (PubChem CID 46900896) has the molecular formula C29H32Br4F6N2O6 and a molecular weight of 938.19 g/mol. Its IUPAC name is 1-[2,6-dibromo-4-[2-[3,5-dibromo-4-(2-hydroxy-3-morpholin-4-ylpropoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-3-morpholin-4-ylpropan-2-ol.

Molecular Properties

Compound Name1-[2,6-dibromo-4-[2-[3,5-dibromo-4-(2-hydroxy-3-morpholin-4-ylpropoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-3-morpholin-4-ylpropan-2-ol
PubChem CID46900896
Molecular FormulaC29H32Br4F6N2O6
Molecular Weight938.19 g/mol
Exact Mass933.89
IUPAC Name1-[2,6-dibromo-4-[2-[3,5-dibromo-4-(2-hydroxy-3-morpholin-4-ylpropoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-3-morpholin-4-ylpropan-2-ol
SMILESOC(COc1c(Br)cc(C(c2cc(Br)c(OCC(O)CN3CCOCC3)c(Br)c2)(C(F)(F)F)C(F)(F)F)cc1Br)CN1CCOCC1
InChIInChI=1S/C29H32Br4F6N2O6/c30-21-9-17(10-22(31)25(21)46-15-19(42)13-40-1-5-44-6-2-40)27(28(34,35)36,29(37,38)39)18-11-23(32)26(24(33)12-18)47-16-20(43)14-41-3-7-45-8-4-41/h9-12,19-20,42-43H,1-8,13-16H2
InChIKeyOHOBNUOBOCABGF-UHFFFAOYSA-N
XLogP6.29
TPSA83.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500938.19
LogP ≤ 56.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[2,6-dibromo-4-[2-[3,5-dibromo-4-(2-hydroxy-3-morpholin-4-ylpropoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-3-morpholin-4-ylpropan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2,6-dibromo-4-[2-[3,5-dibromo-4-(2-hydroxy-3-morpholin-4-ylpropoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-3-morpholin-4-ylpropan-2-ol?
The IUPAC name of 1-[2,6-dibromo-4-[2-[3,5-dibromo-4-(2-hydroxy-3-morpholin-4-ylpropoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-3-morpholin-4-ylpropan-2-ol (CID 46900896) is 1-[2,6-dibromo-4-[2-[3,5-dibromo-4-(2-hydroxy-3-morpholin-4-ylpropoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-3-morpholin-4-ylpropan-2-ol.
What is the SMILES notation for 1-[2,6-dibromo-4-[2-[3,5-dibromo-4-(2-hydroxy-3-morpholin-4-ylpropoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-3-morpholin-4-ylpropan-2-ol?
The canonical SMILES for 1-[2,6-dibromo-4-[2-[3,5-dibromo-4-(2-hydroxy-3-morpholin-4-ylpropoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-3-morpholin-4-ylpropan-2-ol is OC(COc1c(Br)cc(C(c2cc(Br)c(OCC(O)CN3CCOCC3)c(Br)c2)(C(F)(F)F)C(F)(F)F)cc1Br)CN1CCOCC1.
What is the InChIKey of 1-[2,6-dibromo-4-[2-[3,5-dibromo-4-(2-hydroxy-3-morpholin-4-ylpropoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-3-morpholin-4-ylpropan-2-ol?
The InChIKey is OHOBNUOBOCABGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32Br4F6N2O6/c30-21-9-17(10-22(31)25(21)46-15-19(42)13-40-1-5-44-6-2-40)27(28(34,35)36,29(37,38)39)18-11-23(32)26(24(33)12-18)47-16-20(43)14-41-3-7-45-8-4-41/h9-12,19-20,42-43H,1-8,13-16H2.
What are the key properties of 1-[2,6-dibromo-4-[2-[3,5-dibromo-4-(2-hydroxy-3-morpholin-4-ylpropoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-3-morpholin-4-ylpropan-2-ol?
1-[2,6-dibromo-4-[2-[3,5-dibromo-4-(2-hydroxy-3-morpholin-4-ylpropoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-3-morpholin-4-ylpropan-2-ol has a molecular weight of 938.19 g/mol, XLogP of 6.29, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-dibromo-4-[2-[3,5-dibromo-4-(2-hydroxy-3-morpholin-4-ylpropoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-3-morpholin-4-ylpropan-2-ol is sourced from PubChem (CID 46900896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).