(3aS)-1-(2-fluorophenyl)-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide

C25H22BF7N2O5S2 — CID 23584566

About (3aS)-1-(2-fluorophenyl)-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide

(3aS)-1-(2-fluorophenyl)-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide (PubChem CID 23584566) has the molecular formula C25H22BF7N2O5S2 and a molecular weight of 638.39 g/mol. Its IUPAC name is (3aS)-1-(2-fluorophenyl)-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide.

Molecular Properties

• Compound Name: (3aS)-1-(2-fluorophenyl)-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
• PubChem CID: 23584566
• Molecular Formula: C25H22BF7N2O5S2
• Molecular Weight: 638.39 g/mol
• Exact Mass: 638.10
• IUPAC Name: (3aS)-1-(2-fluorophenyl)-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
• SMILES: Fc1ccccc1B1OC(c2ccccc2)(c2ccccc2)[C@@H]2CCCN12.O=S(=O)(NS(=O)(=O)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C23H21BFNO.C2HF6NO4S2/c25-21-15-8-7-14-20(21)24-26-17-9-16-22(26)23(27-24,18-10-3-1-4-11-18)19-12-5-2-6-13-19;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h1-8,10-15,22H,9,16-17H2;9H/t22-;/m0./s1
• InChIKey: JVKZLIOYMFQQDC-FTBISJDPSA-N
• XLogP: 4.23
• TPSA: 92.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	638.39
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3aS)-1-(2-fluorophenyl)-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?

The IUPAC name of (3aS)-1-(2-fluorophenyl)-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide (CID 23584566) is (3aS)-1-(2-fluorophenyl)-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide.

What is the SMILES notation for (3aS)-1-(2-fluorophenyl)-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?

The canonical SMILES for (3aS)-1-(2-fluorophenyl)-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide is Fc1ccccc1B1OC(c2ccccc2)(c2ccccc2)[C@@H]2CCCN12.O=S(=O)(NS(=O)(=O)C(F)(F)F)C(F)(F)F.

What is the InChIKey of (3aS)-1-(2-fluorophenyl)-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?

The InChIKey is JVKZLIOYMFQQDC-FTBISJDPSA-N. The full InChI is InChI=1S/C23H21BFNO.C2HF6NO4S2/c25-21-15-8-7-14-20(21)24-26-17-9-16-22(26)23(27-24,18-10-3-1-4-11-18)19-12-5-2-6-13-19;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h1-8,10-15,22H,9,16-17H2;9H/t22-;/m0./s1.

What are the key properties of (3aS)-1-(2-fluorophenyl)-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?

(3aS)-1-(2-fluorophenyl)-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide has a molecular weight of 638.39 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS)-1-(2-fluorophenyl)-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide is sourced from PubChem (CID 23584566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).