(3aR)-3,3-bis[3,5-bis(trifluoromethyl)phenyl]-1-[4-chloro-2-(trifluoromethyl)phenyl]-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole

C28H16BClF15NO — CID 164673032

About (3aR)-3,3-bis[3,5-bis(trifluoromethyl)phenyl]-1-[4-chloro-2-(trifluoromethyl)phenyl]-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole

(3aR)-3,3-bis[3,5-bis(trifluoromethyl)phenyl]-1-[4-chloro-2-(trifluoromethyl)phenyl]-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole (PubChem CID 164673032) has the molecular formula C28H16BClF15NO and a molecular weight of 713.68 g/mol. Its IUPAC name is (3aR)-3,3-bis[3,5-bis(trifluoromethyl)phenyl]-1-[4-chloro-2-(trifluoromethyl)phenyl]-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole.

Molecular Properties

• Compound Name: (3aR)-3,3-bis[3,5-bis(trifluoromethyl)phenyl]-1-[4-chloro-2-(trifluoromethyl)phenyl]-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole
• PubChem CID: 164673032
• Molecular Formula: C28H16BClF15NO
• Molecular Weight: 713.68 g/mol
• Exact Mass: 713.08
• IUPAC Name: (3aR)-3,3-bis[3,5-bis(trifluoromethyl)phenyl]-1-[4-chloro-2-(trifluoromethyl)phenyl]-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole
• SMILES: FC(F)(F)c1cc(C(F)(F)F)cc(C2(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)OB(c3ccc(Cl)cc3C(F)(F)F)N3CCC[C@@H]32)c1
• InChI: InChI=1S/C28H16BClF15NO/c30-19-3-4-21(20(12-19)28(43,44)45)29-46-5-1-2-22(46)23(47-29,13-6-15(24(31,32)33)10-16(7-13)25(34,35)36)14-8-17(26(37,38)39)11-18(9-14)27(40,41)42/h3-4,6-12,22H,1-2,5H2/t22-/m1/s1
• InChIKey: GVOHSUOJAYNPHM-JOCHJYFZSA-N
• XLogP: 9.57
• TPSA: 12.47 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.68
LogP ≤ 5	9.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3aR)-3,3-bis[3,5-bis(trifluoromethyl)phenyl]-1-[4-chloro-2-(trifluoromethyl)phenyl]-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole?

The IUPAC name of (3aR)-3,3-bis[3,5-bis(trifluoromethyl)phenyl]-1-[4-chloro-2-(trifluoromethyl)phenyl]-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole (CID 164673032) is (3aR)-3,3-bis[3,5-bis(trifluoromethyl)phenyl]-1-[4-chloro-2-(trifluoromethyl)phenyl]-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole.

What is the SMILES notation for (3aR)-3,3-bis[3,5-bis(trifluoromethyl)phenyl]-1-[4-chloro-2-(trifluoromethyl)phenyl]-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole?

The canonical SMILES for (3aR)-3,3-bis[3,5-bis(trifluoromethyl)phenyl]-1-[4-chloro-2-(trifluoromethyl)phenyl]-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole is FC(F)(F)c1cc(C(F)(F)F)cc(C2(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)OB(c3ccc(Cl)cc3C(F)(F)F)N3CCC[C@@H]32)c1.

What is the InChIKey of (3aR)-3,3-bis[3,5-bis(trifluoromethyl)phenyl]-1-[4-chloro-2-(trifluoromethyl)phenyl]-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole?

The InChIKey is GVOHSUOJAYNPHM-JOCHJYFZSA-N. The full InChI is InChI=1S/C28H16BClF15NO/c30-19-3-4-21(20(12-19)28(43,44)45)29-46-5-1-2-22(46)23(47-29,13-6-15(24(31,32)33)10-16(7-13)25(34,35)36)14-8-17(26(37,38)39)11-18(9-14)27(40,41)42/h3-4,6-12,22H,1-2,5H2/t22-/m1/s1.

What are the key properties of (3aR)-3,3-bis[3,5-bis(trifluoromethyl)phenyl]-1-[4-chloro-2-(trifluoromethyl)phenyl]-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole?

(3aR)-3,3-bis[3,5-bis(trifluoromethyl)phenyl]-1-[4-chloro-2-(trifluoromethyl)phenyl]-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole has a molecular weight of 713.68 g/mol, XLogP of 9.57, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR)-3,3-bis[3,5-bis(trifluoromethyl)phenyl]-1-[4-chloro-2-(trifluoromethyl)phenyl]-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole is sourced from PubChem (CID 164673032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).