(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one;1-[2-(chloromethyl)-4-(trifluoromethyl)phenyl]-4-fluoro-2-methoxy-5-propan-2-ylbenzene;1-[2-(chloromethyl)-5-(trifluoromethyl)phenyl]-4-fluoro-2-methoxy-5-propan-2-ylbenzene;[2-chloro-5-(trifluoromethyl)phenyl]methanol;(4-fluoro-2-methoxy-5-propan-2-ylphenyl)boronic acid;[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-4-(trifluoromethyl)phenyl]methanol;methane

C88H97BCl3F22NO10 — CID 160838665

About (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one;1-[2-(chloromethyl)-4-(trifluoromethyl)phenyl]-4-fluoro-2-methoxy-5-propan-2-ylbenzene;1-[2-(chloromethyl)-5-(trifluoromethyl)phenyl]-4-fluoro-2-methoxy-5-propan-2-ylbenzene;[2-chloro-5-(trifluoromethyl)phenyl]methanol;(4-fluoro-2-methoxy-5-propan-2-ylphenyl)boronic acid;[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-4-(trifluoromethyl)phenyl]methanol;methane

(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one;1-[2-(chloromethyl)-4-(trifluoromethyl)phenyl]-4-fluoro-2-methoxy-5-propan-2-ylbenzene;1-[2-(chloromethyl)-5-(trifluoromethyl)phenyl]-4-fluoro-2-methoxy-5-propan-2-ylbenzene;[2-chloro-5-(trifluoromethyl)phenyl]methanol;(4-fluoro-2-methoxy-5-propan-2-ylphenyl)boronic acid;[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-4-(trifluoromethyl)phenyl]methanol;methane (PubChem CID 160838665) has the molecular formula C88H97BCl3F22NO10 and a molecular weight of 1863.87 g/mol. Its IUPAC name is (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one;1-[2-(chloromethyl)-4-(trifluoromethyl)phenyl]-4-fluoro-2-methoxy-5-propan-2-ylbenzene;1-[2-(chloromethyl)-5-(trifluoromethyl)phenyl]-4-fluoro-2-methoxy-5-propan-2-ylbenzene;[2-chloro-5-(trifluoromethyl)phenyl]methanol;(4-fluoro-2-methoxy-5-propan-2-ylphenyl)boronic acid;[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-4-(trifluoromethyl)phenyl]methanol;methane.

Molecular Properties

• Compound Name: (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one;1-[2-(chloromethyl)-4-(trifluoromethyl)phenyl]-4-fluoro-2-methoxy-5-propan-2-ylbenzene;1-[2-(chloromethyl)-5-(trifluoromethyl)phenyl]-4-fluoro-2-methoxy-5-propan-2-ylbenzene;[2-chloro-5-(trifluoromethyl)phenyl]methanol;(4-fluoro-2-methoxy-5-propan-2-ylphenyl)boronic acid;[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-4-(trifluoromethyl)phenyl]methanol;methane
• PubChem CID: 160838665
• Molecular Formula: C88H97BCl3F22NO10
• Molecular Weight: 1863.87 g/mol
• Exact Mass: 1861.59
• IUPAC Name: (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one;1-[2-(chloromethyl)-4-(trifluoromethyl)phenyl]-4-fluoro-2-methoxy-5-propan-2-ylbenzene;1-[2-(chloromethyl)-5-(trifluoromethyl)phenyl]-4-fluoro-2-methoxy-5-propan-2-ylbenzene;[2-chloro-5-(trifluoromethyl)phenyl]methanol;(4-fluoro-2-methoxy-5-propan-2-ylphenyl)boronic acid;[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-4-(trifluoromethyl)phenyl]methanol;methane
• SMILES: C.C.C.C.COc1cc(F)c(C(C)C)cc1-c1cc(C(F)(F)F)ccc1CCl.COc1cc(F)c(C(C)C)cc1-c1cc(C(F)(F)F)ccc1CO.COc1cc(F)c(C(C)C)cc1-c1ccc(C(F)(F)F)cc1CCl.COc1cc(F)c(C(C)C)cc1B(O)O.C[C@@H]1NC(=O)O[C@@H]1c1cc(C(F)(F)F)cc(C(F)(F)F)c1.OCc1cc(C(F)(F)F)ccc1Cl
• InChI: InChI=1S/2C18H17ClF4O.C18H18F4O2.C12H9F6NO2.C10H14BFO3.C8H6ClF3O.4CH4/c1-10(2)14-7-15(17(24-3)8-16(14)20)13-5-4-12(18(21,22)23)6-11(13)9-19;1-10(2)13-7-15(17(24-3)8-16(13)20)14-6-12(18(21,22)23)5-4-11(14)9-19;1-10(2)13-7-15(17(24-3)8-16(13)19)14-6-12(18(20,21)22)5-4-11(14)9-23;1-5-9(21-10(20)19-5)6-2-7(11(13,14)15)4-8(3-6)12(16,17)18;1-6(2)7-4-8(11(13)14)10(15-3)5-9(7)12;9-7-2-1-6(8(10,11)12)3-5(7)4-13;;;;/h2*4-8,10H,9H2,1-3H3;4-8,10,23H,9H2,1-3H3;2-5,9H,1H3,(H,19,20);4-6,13-14H,1-3H3;1-3,13H,4H2;4*1H4/t;;;5-,9-;;;;;;/m...0....../s1
• InChIKey: SHSSMAYTXSHLPL-YVQVYDANSA-N
• XLogP: 27.83
• TPSA: 156.17 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1863.87
LogP ≤ 5	27.83
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one;1-[2-(chloromethyl)-4-(trifluoromethyl)phenyl]-4-fluoro-2-methoxy-5-propan-2-ylbenzene;1-[2-(chloromethyl)-5-(trifluoromethyl)phenyl]-4-fluoro-2-methoxy-5-propan-2-ylbenzene;[2-chloro-5-(trifluoromethyl)phenyl]methanol;(4-fluoro-2-methoxy-5-propan-2-ylphenyl)boronic acid;[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-4-(trifluoromethyl)phenyl]methanol;methane?

The IUPAC name of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one;1-[2-(chloromethyl)-4-(trifluoromethyl)phenyl]-4-fluoro-2-methoxy-5-propan-2-ylbenzene;1-[2-(chloromethyl)-5-(trifluoromethyl)phenyl]-4-fluoro-2-methoxy-5-propan-2-ylbenzene;[2-chloro-5-(trifluoromethyl)phenyl]methanol;(4-fluoro-2-methoxy-5-propan-2-ylphenyl)boronic acid;[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-4-(trifluoromethyl)phenyl]methanol;methane (CID 160838665) is (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one;1-[2-(chloromethyl)-4-(trifluoromethyl)phenyl]-4-fluoro-2-methoxy-5-propan-2-ylbenzene;1-[2-(chloromethyl)-5-(trifluoromethyl)phenyl]-4-fluoro-2-methoxy-5-propan-2-ylbenzene;[2-chloro-5-(trifluoromethyl)phenyl]methanol;(4-fluoro-2-methoxy-5-propan-2-ylphenyl)boronic acid;[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-4-(trifluoromethyl)phenyl]methanol;methane.

What is the SMILES notation for (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one;1-[2-(chloromethyl)-4-(trifluoromethyl)phenyl]-4-fluoro-2-methoxy-5-propan-2-ylbenzene;1-[2-(chloromethyl)-5-(trifluoromethyl)phenyl]-4-fluoro-2-methoxy-5-propan-2-ylbenzene;[2-chloro-5-(trifluoromethyl)phenyl]methanol;(4-fluoro-2-methoxy-5-propan-2-ylphenyl)boronic acid;[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-4-(trifluoromethyl)phenyl]methanol;methane?

The canonical SMILES for (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one;1-[2-(chloromethyl)-4-(trifluoromethyl)phenyl]-4-fluoro-2-methoxy-5-propan-2-ylbenzene;1-[2-(chloromethyl)-5-(trifluoromethyl)phenyl]-4-fluoro-2-methoxy-5-propan-2-ylbenzene;[2-chloro-5-(trifluoromethyl)phenyl]methanol;(4-fluoro-2-methoxy-5-propan-2-ylphenyl)boronic acid;[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-4-(trifluoromethyl)phenyl]methanol;methane is C.C.C.C.COc1cc(F)c(C(C)C)cc1-c1cc(C(F)(F)F)ccc1CCl.COc1cc(F)c(C(C)C)cc1-c1cc(C(F)(F)F)ccc1CO.COc1cc(F)c(C(C)C)cc1-c1ccc(C(F)(F)F)cc1CCl.COc1cc(F)c(C(C)C)cc1B(O)O.C[C@@H]1NC(=O)O[C@@H]1c1cc(C(F)(F)F)cc(C(F)(F)F)c1.OCc1cc(C(F)(F)F)ccc1Cl.

What is the InChIKey of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one;1-[2-(chloromethyl)-4-(trifluoromethyl)phenyl]-4-fluoro-2-methoxy-5-propan-2-ylbenzene;1-[2-(chloromethyl)-5-(trifluoromethyl)phenyl]-4-fluoro-2-methoxy-5-propan-2-ylbenzene;[2-chloro-5-(trifluoromethyl)phenyl]methanol;(4-fluoro-2-methoxy-5-propan-2-ylphenyl)boronic acid;[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-4-(trifluoromethyl)phenyl]methanol;methane?

The InChIKey is SHSSMAYTXSHLPL-YVQVYDANSA-N. The full InChI is InChI=1S/2C18H17ClF4O.C18H18F4O2.C12H9F6NO2.C10H14BFO3.C8H6ClF3O.4CH4/c1-10(2)14-7-15(17(24-3)8-16(14)20)13-5-4-12(18(21,22)23)6-11(13)9-19;1-10(2)13-7-15(17(24-3)8-16(13)20)14-6-12(18(21,22)23)5-4-11(14)9-19;1-10(2)13-7-15(17(24-3)8-16(13)19)14-6-12(18(20,21)22)5-4-11(14)9-23;1-5-9(21-10(20)19-5)6-2-7(11(13,14)15)4-8(3-6)12(16,17)18;1-6(2)7-4-8(11(13)14)10(15-3)5-9(7)12;9-7-2-1-6(8(10,11)12)3-5(7)4-13;;;;/h2*4-8,10H,9H2,1-3H3;4-8,10,23H,9H2,1-3H3;2-5,9H,1H3,(H,19,20);4-6,13-14H,1-3H3;1-3,13H,4H2;4*1H4/t;;;5-,9-;;;;;;/m...0....../s1.

What are the key properties of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one;1-[2-(chloromethyl)-4-(trifluoromethyl)phenyl]-4-fluoro-2-methoxy-5-propan-2-ylbenzene;1-[2-(chloromethyl)-5-(trifluoromethyl)phenyl]-4-fluoro-2-methoxy-5-propan-2-ylbenzene;[2-chloro-5-(trifluoromethyl)phenyl]methanol;(4-fluoro-2-methoxy-5-propan-2-ylphenyl)boronic acid;[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-4-(trifluoromethyl)phenyl]methanol;methane?

(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one;1-[2-(chloromethyl)-4-(trifluoromethyl)phenyl]-4-fluoro-2-methoxy-5-propan-2-ylbenzene;1-[2-(chloromethyl)-5-(trifluoromethyl)phenyl]-4-fluoro-2-methoxy-5-propan-2-ylbenzene;[2-chloro-5-(trifluoromethyl)phenyl]methanol;(4-fluoro-2-methoxy-5-propan-2-ylphenyl)boronic acid;[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-4-(trifluoromethyl)phenyl]methanol;methane has a molecular weight of 1863.87 g/mol, XLogP of 27.83, 17 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one;1-[2-(chloromethyl)-4-(trifluoromethyl)phenyl]-4-fluoro-2-methoxy-5-propan-2-ylbenzene;1-[2-(chloromethyl)-5-(trifluoromethyl)phenyl]-4-fluoro-2-methoxy-5-propan-2-ylbenzene;[2-chloro-5-(trifluoromethyl)phenyl]methanol;(4-fluoro-2-methoxy-5-propan-2-ylphenyl)boronic acid;[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-4-(trifluoromethyl)phenyl]methanol;methane is sourced from PubChem (CID 160838665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).