(3S)-3-fluoro-2,3-bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)oxaziridine

C9F19NO — CID 11827191

About (3S)-3-fluoro-2,3-bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)oxaziridine

(3S)-3-fluoro-2,3-bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)oxaziridine (PubChem CID 11827191) has the molecular formula C9F19NO and a molecular weight of 499.07 g/mol. Its IUPAC name is (3S)-3-fluoro-2,3-bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)oxaziridine.

Molecular Properties

• Compound Name: (3S)-3-fluoro-2,3-bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)oxaziridine
• PubChem CID: 11827191
• Molecular Formula: C9F19NO
• Molecular Weight: 499.07 g/mol
• Exact Mass: 498.97
• IUPAC Name: (3S)-3-fluoro-2,3-bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)oxaziridine
• SMILES: FC(F)(F)C(F)(F)C(F)(F)C(F)(F)N1O[C@]1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
• InChI: InChI=1S/C9F19NO/c10-1(11,2(12,13)6(20,21)22)5(18,19)9(28)29(30-9)8(26,27)4(16,17)3(14,15)7(23,24)25/t9-,29?/m0/s1
• InChIKey: NEIIGTICWXZKCF-IEOOQLHTSA-N
• XLogP: 5.75
• TPSA: 15.54 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.07
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-3-fluoro-2,3-bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)oxaziridine?

The IUPAC name of (3S)-3-fluoro-2,3-bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)oxaziridine (CID 11827191) is (3S)-3-fluoro-2,3-bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)oxaziridine.

What is the SMILES notation for (3S)-3-fluoro-2,3-bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)oxaziridine?

The canonical SMILES for (3S)-3-fluoro-2,3-bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)oxaziridine is FC(F)(F)C(F)(F)C(F)(F)C(F)(F)N1O[C@]1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.

What is the InChIKey of (3S)-3-fluoro-2,3-bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)oxaziridine?

The InChIKey is NEIIGTICWXZKCF-IEOOQLHTSA-N. The full InChI is InChI=1S/C9F19NO/c10-1(11,2(12,13)6(20,21)22)5(18,19)9(28)29(30-9)8(26,27)4(16,17)3(14,15)7(23,24)25/t9-,29?/m0/s1.

What are the key properties of (3S)-3-fluoro-2,3-bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)oxaziridine?

(3S)-3-fluoro-2,3-bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)oxaziridine has a molecular weight of 499.07 g/mol, XLogP of 5.75, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-fluoro-2,3-bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)oxaziridine is sourced from PubChem (CID 11827191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).