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;methane

C53H69BrCl2F10O12Si2 — CID 160858524

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;methane

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;methane (PubChem CID 160858524) has the molecular formula C53H69BrCl2F10O12Si2 and a molecular weight of 1295.08 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;methane.

Molecular Properties

• Compound Name: 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;methane
• PubChem CID: 160858524
• Molecular Formula: C53H69BrCl2F10O12Si2
• Molecular Weight: 1295.08 g/mol
• Exact Mass: 1292.27
• IUPAC Name: 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;methane
• SMILES: C.C.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
• InChI: InChI=1S/C22H22ClF5O7.C15H9BrClF5O.C14H30O4Si2.2CH4/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;2*1H4/t16-,17-,18+,19-,22?;;10-,11-,12+,13-;;/m1.1../s1
• InChIKey: SKEIZOJKCYGVTR-WNQHMIEQSA-N
• XLogP: 13.55
• TPSA: 162.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1295.08
LogP ≤ 5	13.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

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;methane?

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;methane (CID 160858524) 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;methane.

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;methane?

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;methane is C.C.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;methane?

The InChIKey is SKEIZOJKCYGVTR-WNQHMIEQSA-N. The full InChI is InChI=1S/C22H22ClF5O7.C15H9BrClF5O.C14H30O4Si2.2CH4/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;2*1H4/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;methane?

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;methane has a molecular weight of 1295.08 g/mol, XLogP of 13.55, 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;methane is sourced from PubChem (CID 160858524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).