2,2,3-tris(fluoromethyl)-3-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)oxirane

C9H6F12O — CID 156778736

IUPAC2,2,3-tris(fluoromethyl)-3-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)oxirane
SMILESFCC1(CF)OC1(CF)C(F)(C(F)(F)F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H6F12O/c10-1-4(2-11)5(3-12,22-4)6(13,8(16,17)18)7(14,15)9(19,20)21/h1-3H2
InChIKeyKISAZZWMVAJHGG-UHFFFAOYSA-N
MW358.12 g/mol
LogP3.87
Rot. Bonds5

About 2,2,3-tris(fluoromethyl)-3-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)oxirane

2,2,3-tris(fluoromethyl)-3-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)oxirane (PubChem CID 156778736) has the molecular formula C9H6F12O and a molecular weight of 358.12 g/mol. Its IUPAC name is 2,2,3-tris(fluoromethyl)-3-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)oxirane.

Molecular Properties

Compound Name2,2,3-tris(fluoromethyl)-3-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)oxirane
PubChem CID156778736
Molecular FormulaC9H6F12O
Molecular Weight358.12 g/mol
Exact Mass358.02
IUPAC Name2,2,3-tris(fluoromethyl)-3-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)oxirane
SMILESFCC1(CF)OC1(CF)C(F)(C(F)(F)F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H6F12O/c10-1-4(2-11)5(3-12,22-4)6(13,8(16,17)18)7(14,15)9(19,20)21/h1-3H2
InChIKeyKISAZZWMVAJHGG-UHFFFAOYSA-N
XLogP3.87
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.12
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,3-tris(fluoromethyl)-3-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)oxirane?
The IUPAC name of 2,2,3-tris(fluoromethyl)-3-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)oxirane (CID 156778736) is 2,2,3-tris(fluoromethyl)-3-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)oxirane.
What is the SMILES notation for 2,2,3-tris(fluoromethyl)-3-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)oxirane?
The canonical SMILES for 2,2,3-tris(fluoromethyl)-3-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)oxirane is FCC1(CF)OC1(CF)C(F)(C(F)(F)F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2,2,3-tris(fluoromethyl)-3-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)oxirane?
The InChIKey is KISAZZWMVAJHGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F12O/c10-1-4(2-11)5(3-12,22-4)6(13,8(16,17)18)7(14,15)9(19,20)21/h1-3H2.
What are the key properties of 2,2,3-tris(fluoromethyl)-3-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)oxirane?
2,2,3-tris(fluoromethyl)-3-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)oxirane has a molecular weight of 358.12 g/mol, XLogP of 3.87, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3-tris(fluoromethyl)-3-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)oxirane is sourced from PubChem (CID 156778736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).