4-bromo-1-chloro-2-[difluoro-[4-(2,2,2-trifluoroethoxy)phenyl]methyl]benzene;(3R,4S,5S,6R)-2-[4-chloro-3-[difluoro-[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

C51H61BrCl2F10O12Si2 — CID 159279819

IUPAC4-bromo-1-chloro-2-[difluoro-[4-(2,2,2-trifluoroethoxy)phenyl]methyl]benzene;(3R,4S,5S,6R)-2-[4-chloro-3-[difluoro-[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(C(F)(F)c3ccc(OCC(F)(F)F)cc3)c2)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.FC(F)(F)COc1ccc(C(F)(F)c2cc(Br)ccc2Cl)cc1
InChIInChI=1S/C22H22ClF5O7.C15H9BrClF5O.C14H30O4Si2/c1-33-22(19(32)18(31)17(30)16(9-29)35-22)12-4-7-15(23)14(8-12)21(27,28)11-2-5-13(6-3-11)34-10-20(24,25)26;16-10-3-6-13(17)12(7-10)15(21,22)9-1-4-11(5-2-9)23-8-14(18,19)20;1-9-11-10(2)12(17-19(3,4)5)13(14(15)16-11)18-20(6,7)8/h2-8,16-19,29-32H,9-10H2,1H3;1-7H,8H2;10-13H,9H2,1-8H3/t16-,17-,18+,19-,22?;;10-,11-,12+,13-/m1.1/s1
InChIKeyKYTQJTVTQPNSBA-CGWKWGAMSA-N
MW1263.00 g/mol
LogP12.28
Rot. Bonds16

About 4-bromo-1-chloro-2-[difluoro-[4-(2,2,2-trifluoroethoxy)phenyl]methyl]benzene;(3R,4S,5S,6R)-2-[4-chloro-3-[difluoro-[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-[difluoro-[4-(2,2,2-trifluoroethoxy)phenyl]methyl]benzene;(3R,4S,5S,6R)-2-[4-chloro-3-[difluoro-[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 159279819) has the molecular formula C51H61BrCl2F10O12Si2 and a molecular weight of 1263.00 g/mol. Its IUPAC name is 4-bromo-1-chloro-2-[difluoro-[4-(2,2,2-trifluoroethoxy)phenyl]methyl]benzene;(3R,4S,5S,6R)-2-[4-chloro-3-[difluoro-[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-[difluoro-[4-(2,2,2-trifluoroethoxy)phenyl]methyl]benzene;(3R,4S,5S,6R)-2-[4-chloro-3-[difluoro-[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 CID159279819
Molecular FormulaC51H61BrCl2F10O12Si2
Molecular Weight1263.00 g/mol
Exact Mass1260.21
IUPAC Name4-bromo-1-chloro-2-[difluoro-[4-(2,2,2-trifluoroethoxy)phenyl]methyl]benzene;(3R,4S,5S,6R)-2-[4-chloro-3-[difluoro-[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(C(F)(F)c3ccc(OCC(F)(F)F)cc3)c2)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.FC(F)(F)COc1ccc(C(F)(F)c2cc(Br)ccc2Cl)cc1
InChIInChI=1S/C22H22ClF5O7.C15H9BrClF5O.C14H30O4Si2/c1-33-22(19(32)18(31)17(30)16(9-29)35-22)12-4-7-15(23)14(8-12)21(27,28)11-2-5-13(6-3-11)34-10-20(24,25)26;16-10-3-6-13(17)12(7-10)15(21,22)9-1-4-11(5-2-9)23-8-14(18,19)20;1-9-11-10(2)12(17-19(3,4)5)13(14(15)16-11)18-20(6,7)8/h2-8,16-19,29-32H,9-10H2,1H3;1-7H,8H2;10-13H,9H2,1-8H3/t16-,17-,18+,19-,22?;;10-,11-,12+,13-/m1.1/s1
InChIKeyKYTQJTVTQPNSBA-CGWKWGAMSA-N
XLogP12.28
TPSA162.60 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001263.00
LogP ≤ 512.28
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-[difluoro-[4-(2,2,2-trifluoroethoxy)phenyl]methyl]benzene;(3R,4S,5S,6R)-2-[4-chloro-3-[difluoro-[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-[difluoro-[4-(2,2,2-trifluoroethoxy)phenyl]methyl]benzene;(3R,4S,5S,6R)-2-[4-chloro-3-[difluoro-[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-[difluoro-[4-(2,2,2-trifluoroethoxy)phenyl]methyl]benzene;(3R,4S,5S,6R)-2-[4-chloro-3-[difluoro-[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 159279819) is 4-bromo-1-chloro-2-[difluoro-[4-(2,2,2-trifluoroethoxy)phenyl]methyl]benzene;(3R,4S,5S,6R)-2-[4-chloro-3-[difluoro-[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-[difluoro-[4-(2,2,2-trifluoroethoxy)phenyl]methyl]benzene;(3R,4S,5S,6R)-2-[4-chloro-3-[difluoro-[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-[difluoro-[4-(2,2,2-trifluoroethoxy)phenyl]methyl]benzene;(3R,4S,5S,6R)-2-[4-chloro-3-[difluoro-[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(C(F)(F)c3ccc(OCC(F)(F)F)cc3)c2)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.FC(F)(F)COc1ccc(C(F)(F)c2cc(Br)ccc2Cl)cc1.
What is the InChIKey of 4-bromo-1-chloro-2-[difluoro-[4-(2,2,2-trifluoroethoxy)phenyl]methyl]benzene;(3R,4S,5S,6R)-2-[4-chloro-3-[difluoro-[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 KYTQJTVTQPNSBA-CGWKWGAMSA-N. The full InChI is InChI=1S/C22H22ClF5O7.C15H9BrClF5O.C14H30O4Si2/c1-33-22(19(32)18(31)17(30)16(9-29)35-22)12-4-7-15(23)14(8-12)21(27,28)11-2-5-13(6-3-11)34-10-20(24,25)26;16-10-3-6-13(17)12(7-10)15(21,22)9-1-4-11(5-2-9)23-8-14(18,19)20;1-9-11-10(2)12(17-19(3,4)5)13(14(15)16-11)18-20(6,7)8/h2-8,16-19,29-32H,9-10H2,1H3;1-7H,8H2;10-13H,9H2,1-8H3/t16-,17-,18+,19-,22?;;10-,11-,12+,13-/m1.1/s1.
What are the key properties of 4-bromo-1-chloro-2-[difluoro-[4-(2,2,2-trifluoroethoxy)phenyl]methyl]benzene;(3R,4S,5S,6R)-2-[4-chloro-3-[difluoro-[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-[difluoro-[4-(2,2,2-trifluoroethoxy)phenyl]methyl]benzene;(3R,4S,5S,6R)-2-[4-chloro-3-[difluoro-[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 1263.00 g/mol, XLogP of 12.28, 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-[difluoro-[4-(2,2,2-trifluoroethoxy)phenyl]methyl]benzene;(3R,4S,5S,6R)-2-[4-chloro-3-[difluoro-[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 159279819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).