2-[1,1,2,2,3,3,4,4,5,5,6,6,7,8,8,8-hexadecafluoro-7-(trifluoromethyl)octyl]-3-methyloxirane

C12H5F19O — CID 18935091

About 2-[1,1,2,2,3,3,4,4,5,5,6,6,7,8,8,8-hexadecafluoro-7-(trifluoromethyl)octyl]-3-methyloxirane

2-[1,1,2,2,3,3,4,4,5,5,6,6,7,8,8,8-hexadecafluoro-7-(trifluoromethyl)octyl]-3-methyloxirane (PubChem CID 18935091) has the molecular formula C12H5F19O and a molecular weight of 526.13 g/mol. Its IUPAC name is 2-[1,1,2,2,3,3,4,4,5,5,6,6,7,8,8,8-hexadecafluoro-7-(trifluoromethyl)octyl]-3-methyloxirane.

Molecular Properties

• Compound Name: 2-[1,1,2,2,3,3,4,4,5,5,6,6,7,8,8,8-hexadecafluoro-7-(trifluoromethyl)octyl]-3-methyloxirane
• PubChem CID: 18935091
• Molecular Formula: C12H5F19O
• Molecular Weight: 526.13 g/mol
• Exact Mass: 526.00
• IUPAC Name: 2-[1,1,2,2,3,3,4,4,5,5,6,6,7,8,8,8-hexadecafluoro-7-(trifluoromethyl)octyl]-3-methyloxirane
• SMILES: CC1OC1C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C12H5F19O/c1-2-3(32-2)4(13,14)6(16,17)8(20,21)10(24,25)9(22,23)7(18,19)5(15,11(26,27)28)12(29,30)31/h2-3H,1H3
• InChIKey: GSLFISCOUYBDLN-UHFFFAOYSA-N
• XLogP: 6.42
• TPSA: 12.53 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.13
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[1,1,2,2,3,3,4,4,5,5,6,6,7,8,8,8-hexadecafluoro-7-(trifluoromethyl)octyl]-3-methyloxirane?

The IUPAC name of 2-[1,1,2,2,3,3,4,4,5,5,6,6,7,8,8,8-hexadecafluoro-7-(trifluoromethyl)octyl]-3-methyloxirane (CID 18935091) is 2-[1,1,2,2,3,3,4,4,5,5,6,6,7,8,8,8-hexadecafluoro-7-(trifluoromethyl)octyl]-3-methyloxirane.

What is the SMILES notation for 2-[1,1,2,2,3,3,4,4,5,5,6,6,7,8,8,8-hexadecafluoro-7-(trifluoromethyl)octyl]-3-methyloxirane?

The canonical SMILES for 2-[1,1,2,2,3,3,4,4,5,5,6,6,7,8,8,8-hexadecafluoro-7-(trifluoromethyl)octyl]-3-methyloxirane is CC1OC1C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F.

What is the InChIKey of 2-[1,1,2,2,3,3,4,4,5,5,6,6,7,8,8,8-hexadecafluoro-7-(trifluoromethyl)octyl]-3-methyloxirane?

The InChIKey is GSLFISCOUYBDLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5F19O/c1-2-3(32-2)4(13,14)6(16,17)8(20,21)10(24,25)9(22,23)7(18,19)5(15,11(26,27)28)12(29,30)31/h2-3H,1H3.

What are the key properties of 2-[1,1,2,2,3,3,4,4,5,5,6,6,7,8,8,8-hexadecafluoro-7-(trifluoromethyl)octyl]-3-methyloxirane?

2-[1,1,2,2,3,3,4,4,5,5,6,6,7,8,8,8-hexadecafluoro-7-(trifluoromethyl)octyl]-3-methyloxirane has a molecular weight of 526.13 g/mol, XLogP of 6.42, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1,1,2,2,3,3,4,4,5,5,6,6,7,8,8,8-hexadecafluoro-7-(trifluoromethyl)octyl]-3-methyloxirane is sourced from PubChem (CID 18935091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).