5-[3,5-bis(trifluoromethyl)phenyl]-3-[[5,5-dimethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexen-1-yl]methyl]-4-methyl-1,3-oxazolidin-2-one

C27H34BF6NO4 — CID 144677484

About 5-[3,5-bis(trifluoromethyl)phenyl]-3-[[5,5-dimethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexen-1-yl]methyl]-4-methyl-1,3-oxazolidin-2-one

5-[3,5-bis(trifluoromethyl)phenyl]-3-[[5,5-dimethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexen-1-yl]methyl]-4-methyl-1,3-oxazolidin-2-one (PubChem CID 144677484) has the molecular formula C27H34BF6NO4 and a molecular weight of 561.37 g/mol. Its IUPAC name is 5-[3,5-bis(trifluoromethyl)phenyl]-3-[[5,5-dimethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexen-1-yl]methyl]-4-methyl-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: 5-[3,5-bis(trifluoromethyl)phenyl]-3-[[5,5-dimethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexen-1-yl]methyl]-4-methyl-1,3-oxazolidin-2-one
• PubChem CID: 144677484
• Molecular Formula: C27H34BF6NO4
• Molecular Weight: 561.37 g/mol
• Exact Mass: 561.25
• IUPAC Name: 5-[3,5-bis(trifluoromethyl)phenyl]-3-[[5,5-dimethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexen-1-yl]methyl]-4-methyl-1,3-oxazolidin-2-one
• SMILES: CC1C(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)OC(=O)N1CC1=C(B2OC(C)(C)C(C)(C)O2)CCC(C)(C)C1
• InChI: InChI=1S/C27H34BF6NO4/c1-15-21(16-10-18(26(29,30)31)12-19(11-16)27(32,33)34)37-22(36)35(15)14-17-13-23(2,3)9-8-20(17)28-38-24(4,5)25(6,7)39-28/h10-12,15,21H,8-9,13-14H2,1-7H3
• InChIKey: OONYSVBNNOGYNT-UHFFFAOYSA-N
• XLogP: 7.74
• TPSA: 48.00 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.37
LogP ≤ 5	7.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[3,5-bis(trifluoromethyl)phenyl]-3-[[5,5-dimethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexen-1-yl]methyl]-4-methyl-1,3-oxazolidin-2-one?

The IUPAC name of 5-[3,5-bis(trifluoromethyl)phenyl]-3-[[5,5-dimethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexen-1-yl]methyl]-4-methyl-1,3-oxazolidin-2-one (CID 144677484) is 5-[3,5-bis(trifluoromethyl)phenyl]-3-[[5,5-dimethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexen-1-yl]methyl]-4-methyl-1,3-oxazolidin-2-one.

What is the SMILES notation for 5-[3,5-bis(trifluoromethyl)phenyl]-3-[[5,5-dimethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexen-1-yl]methyl]-4-methyl-1,3-oxazolidin-2-one?

The canonical SMILES for 5-[3,5-bis(trifluoromethyl)phenyl]-3-[[5,5-dimethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexen-1-yl]methyl]-4-methyl-1,3-oxazolidin-2-one is CC1C(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)OC(=O)N1CC1=C(B2OC(C)(C)C(C)(C)O2)CCC(C)(C)C1.

What is the InChIKey of 5-[3,5-bis(trifluoromethyl)phenyl]-3-[[5,5-dimethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexen-1-yl]methyl]-4-methyl-1,3-oxazolidin-2-one?

The InChIKey is OONYSVBNNOGYNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34BF6NO4/c1-15-21(16-10-18(26(29,30)31)12-19(11-16)27(32,33)34)37-22(36)35(15)14-17-13-23(2,3)9-8-20(17)28-38-24(4,5)25(6,7)39-28/h10-12,15,21H,8-9,13-14H2,1-7H3.

What are the key properties of 5-[3,5-bis(trifluoromethyl)phenyl]-3-[[5,5-dimethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexen-1-yl]methyl]-4-methyl-1,3-oxazolidin-2-one?

5-[3,5-bis(trifluoromethyl)phenyl]-3-[[5,5-dimethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexen-1-yl]methyl]-4-methyl-1,3-oxazolidin-2-one has a molecular weight of 561.37 g/mol, XLogP of 7.74, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3,5-bis(trifluoromethyl)phenyl]-3-[[5,5-dimethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexen-1-yl]methyl]-4-methyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 144677484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).