4-bromo-1-chloro-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]benzene;(3R,4S,5S,6R)-2-[4-chloro-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol;(3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(trimethylsilyloxy)oxan-2-one

C51H65BrCl2F6O12Si2 — CID 161217592

IUPAC4-bromo-1-chloro-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]benzene;(3R,4S,5S,6R)-2-[4-chloro-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol;(3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(trimethylsilyloxy)oxan-2-one
SMILESCC[C@H]1OC(=O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1C.COC1(c2ccc(Cl)c(Cc3ccc(OCC(F)(F)F)cc3)c2)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.FC(F)(F)COc1ccc(Cc2cc(Br)ccc2Cl)cc1
InChIInChI=1S/C22H24ClF3O7.C15H11BrClF3O.C14H30O4Si2/c1-31-22(20(30)19(29)18(28)17(10-27)33-22)14-4-7-16(23)13(9-14)8-12-2-5-15(6-3-12)32-11-21(24,25)26;16-12-3-6-14(17)11(8-12)7-10-1-4-13(5-2-10)21-9-15(18,19)20;1-9-11-10(2)12(17-19(3,4)5)13(14(15)16-11)18-20(6,7)8/h2-7,9,17-20,27-30H,8,10-11H2,1H3;1-6,8H,7,9H2;10-13H,9H2,1-8H3/t17-,18-,19+,20-,22?;;10-,11-,12+,13-/m1.1/s1
InChIKeyUXBPLEFZJBIDMG-DTJXFNORSA-N
MW1191.04 g/mol
LogP11.18
Rot. Bonds16

About 4-bromo-1-chloro-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]benzene;(3R,4S,5S,6R)-2-[4-chloro-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol;(3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(trimethylsilyloxy)oxan-2-one

4-bromo-1-chloro-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]benzene;(3R,4S,5S,6R)-2-[4-chloro-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol;(3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(trimethylsilyloxy)oxan-2-one (PubChem CID 161217592) has the molecular formula C51H65BrCl2F6O12Si2 and a molecular weight of 1191.04 g/mol. Its IUPAC name is 4-bromo-1-chloro-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]benzene;(3R,4S,5S,6R)-2-[4-chloro-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol;(3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(trimethylsilyloxy)oxan-2-one.

Molecular Properties

Compound Name4-bromo-1-chloro-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]benzene;(3R,4S,5S,6R)-2-[4-chloro-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol;(3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(trimethylsilyloxy)oxan-2-one
PubChem CID161217592
Molecular FormulaC51H65BrCl2F6O12Si2
Molecular Weight1191.04 g/mol
Exact Mass1188.25
IUPAC Name4-bromo-1-chloro-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]benzene;(3R,4S,5S,6R)-2-[4-chloro-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol;(3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(trimethylsilyloxy)oxan-2-one
SMILESCC[C@H]1OC(=O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1C.COC1(c2ccc(Cl)c(Cc3ccc(OCC(F)(F)F)cc3)c2)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.FC(F)(F)COc1ccc(Cc2cc(Br)ccc2Cl)cc1
InChIInChI=1S/C22H24ClF3O7.C15H11BrClF3O.C14H30O4Si2/c1-31-22(20(30)19(29)18(28)17(10-27)33-22)14-4-7-16(23)13(9-14)8-12-2-5-15(6-3-12)32-11-21(24,25)26;16-12-3-6-14(17)11(8-12)7-10-1-4-13(5-2-10)21-9-15(18,19)20;1-9-11-10(2)12(17-19(3,4)5)13(14(15)16-11)18-20(6,7)8/h2-7,9,17-20,27-30H,8,10-11H2,1H3;1-6,8H,7,9H2;10-13H,9H2,1-8H3/t17-,18-,19+,20-,22?;;10-,11-,12+,13-/m1.1/s1
InChIKeyUXBPLEFZJBIDMG-DTJXFNORSA-N
XLogP11.18
TPSA162.60 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001191.04
LogP ≤ 511.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 4-bromo-1-chloro-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]benzene;(3R,4S,5S,6R)-2-[4-chloro-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol;(3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(trimethylsilyloxy)oxan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-chloro-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]benzene;(3R,4S,5S,6R)-2-[4-chloro-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol;(3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(trimethylsilyloxy)oxan-2-one?
The IUPAC name of 4-bromo-1-chloro-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]benzene;(3R,4S,5S,6R)-2-[4-chloro-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol;(3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(trimethylsilyloxy)oxan-2-one (CID 161217592) is 4-bromo-1-chloro-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]benzene;(3R,4S,5S,6R)-2-[4-chloro-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol;(3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(trimethylsilyloxy)oxan-2-one.
What is the SMILES notation for 4-bromo-1-chloro-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]benzene;(3R,4S,5S,6R)-2-[4-chloro-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol;(3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(trimethylsilyloxy)oxan-2-one?
The canonical SMILES for 4-bromo-1-chloro-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]benzene;(3R,4S,5S,6R)-2-[4-chloro-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol;(3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(trimethylsilyloxy)oxan-2-one is CC[C@H]1OC(=O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1C.COC1(c2ccc(Cl)c(Cc3ccc(OCC(F)(F)F)cc3)c2)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.FC(F)(F)COc1ccc(Cc2cc(Br)ccc2Cl)cc1.
What is the InChIKey of 4-bromo-1-chloro-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]benzene;(3R,4S,5S,6R)-2-[4-chloro-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol;(3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(trimethylsilyloxy)oxan-2-one?
The InChIKey is UXBPLEFZJBIDMG-DTJXFNORSA-N. The full InChI is InChI=1S/C22H24ClF3O7.C15H11BrClF3O.C14H30O4Si2/c1-31-22(20(30)19(29)18(28)17(10-27)33-22)14-4-7-16(23)13(9-14)8-12-2-5-15(6-3-12)32-11-21(24,25)26;16-12-3-6-14(17)11(8-12)7-10-1-4-13(5-2-10)21-9-15(18,19)20;1-9-11-10(2)12(17-19(3,4)5)13(14(15)16-11)18-20(6,7)8/h2-7,9,17-20,27-30H,8,10-11H2,1H3;1-6,8H,7,9H2;10-13H,9H2,1-8H3/t17-,18-,19+,20-,22?;;10-,11-,12+,13-/m1.1/s1.
What are the key properties of 4-bromo-1-chloro-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]benzene;(3R,4S,5S,6R)-2-[4-chloro-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol;(3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(trimethylsilyloxy)oxan-2-one?
4-bromo-1-chloro-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]benzene;(3R,4S,5S,6R)-2-[4-chloro-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol;(3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(trimethylsilyloxy)oxan-2-one has a molecular weight of 1191.04 g/mol, XLogP of 11.18, 16 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-chloro-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]benzene;(3R,4S,5S,6R)-2-[4-chloro-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol;(3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(trimethylsilyloxy)oxan-2-one is sourced from PubChem (CID 161217592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).