2-[1,1,1,2,2,3,4,5,5,5-decafluoro-4-(trifluoromethyl)pentan-3-yl]oxy-2,3,3,3-tetrafluoropropanoyl fluoride

C9F18O2 — CID 175734920

About 2-[1,1,1,2,2,3,4,5,5,5-decafluoro-4-(trifluoromethyl)pentan-3-yl]oxy-2,3,3,3-tetrafluoropropanoyl fluoride

2-[1,1,1,2,2,3,4,5,5,5-decafluoro-4-(trifluoromethyl)pentan-3-yl]oxy-2,3,3,3-tetrafluoropropanoyl fluoride (PubChem CID 175734920) has the molecular formula C9F18O2 and a molecular weight of 482.06 g/mol. Its IUPAC name is 2-[1,1,1,2,2,3,4,5,5,5-decafluoro-4-(trifluoromethyl)pentan-3-yl]oxy-2,3,3,3-tetrafluoropropanoyl fluoride.

Molecular Properties

• Compound Name: 2-[1,1,1,2,2,3,4,5,5,5-decafluoro-4-(trifluoromethyl)pentan-3-yl]oxy-2,3,3,3-tetrafluoropropanoyl fluoride
• PubChem CID: 175734920
• Molecular Formula: C9F18O2
• Molecular Weight: 482.06 g/mol
• Exact Mass: 481.96
• IUPAC Name: 2-[1,1,1,2,2,3,4,5,5,5-decafluoro-4-(trifluoromethyl)pentan-3-yl]oxy-2,3,3,3-tetrafluoropropanoyl fluoride
• SMILES: O=C(F)C(F)(OC(F)(C(F)(F)C(F)(F)F)C(F)(C(F)(F)F)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C9F18O2/c10-1(28)2(11,6(16,17)18)29-5(15,4(13,14)9(25,26)27)3(12,7(19,20)21)8(22,23)24
• InChIKey: GWKRSEXPHQPORJ-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.06
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[1,1,1,2,2,3,4,5,5,5-decafluoro-4-(trifluoromethyl)pentan-3-yl]oxy-2,3,3,3-tetrafluoropropanoyl fluoride?

The IUPAC name of 2-[1,1,1,2,2,3,4,5,5,5-decafluoro-4-(trifluoromethyl)pentan-3-yl]oxy-2,3,3,3-tetrafluoropropanoyl fluoride (CID 175734920) is 2-[1,1,1,2,2,3,4,5,5,5-decafluoro-4-(trifluoromethyl)pentan-3-yl]oxy-2,3,3,3-tetrafluoropropanoyl fluoride.

What is the SMILES notation for 2-[1,1,1,2,2,3,4,5,5,5-decafluoro-4-(trifluoromethyl)pentan-3-yl]oxy-2,3,3,3-tetrafluoropropanoyl fluoride?

The canonical SMILES for 2-[1,1,1,2,2,3,4,5,5,5-decafluoro-4-(trifluoromethyl)pentan-3-yl]oxy-2,3,3,3-tetrafluoropropanoyl fluoride is O=C(F)C(F)(OC(F)(C(F)(F)C(F)(F)F)C(F)(C(F)(F)F)C(F)(F)F)C(F)(F)F.

What is the InChIKey of 2-[1,1,1,2,2,3,4,5,5,5-decafluoro-4-(trifluoromethyl)pentan-3-yl]oxy-2,3,3,3-tetrafluoropropanoyl fluoride?

The InChIKey is GWKRSEXPHQPORJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9F18O2/c10-1(28)2(11,6(16,17)18)29-5(15,4(13,14)9(25,26)27)3(12,7(19,20)21)8(22,23)24.

What are the key properties of 2-[1,1,1,2,2,3,4,5,5,5-decafluoro-4-(trifluoromethyl)pentan-3-yl]oxy-2,3,3,3-tetrafluoropropanoyl fluoride?

2-[1,1,1,2,2,3,4,5,5,5-decafluoro-4-(trifluoromethyl)pentan-3-yl]oxy-2,3,3,3-tetrafluoropropanoyl fluoride has a molecular weight of 482.06 g/mol, XLogP of 5.42, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1,1,1,2,2,3,4,5,5,5-decafluoro-4-(trifluoromethyl)pentan-3-yl]oxy-2,3,3,3-tetrafluoropropanoyl fluoride is sourced from PubChem (CID 175734920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).