1,1,2,2,3,4,4,5,5-nonafluoro-1,5-dimethoxy-3-(2,2,2-trifluoroethoxy)pentane

C9H8F12O3 — CID 59736318

IUPAC1,1,2,2,3,4,4,5,5-nonafluoro-1,5-dimethoxy-3-(2,2,2-trifluoroethoxy)pentane
SMILESCOC(F)(F)C(F)(F)C(F)(OCC(F)(F)F)C(F)(F)C(F)(F)OC
InChIInChI=1S/C9H8F12O3/c1-22-8(18,19)5(13,14)7(17,24-3-4(10,11)12)6(15,16)9(20,21)23-2/h3H2,1-2H3
InChIKeyNRKRTPGZBKIYQV-UHFFFAOYSA-N
MW392.14 g/mol
LogP3.98
Rot. Bonds8

About 1,1,2,2,3,4,4,5,5-nonafluoro-1,5-dimethoxy-3-(2,2,2-trifluoroethoxy)pentane

1,1,2,2,3,4,4,5,5-nonafluoro-1,5-dimethoxy-3-(2,2,2-trifluoroethoxy)pentane (PubChem CID 59736318) has the molecular formula C9H8F12O3 and a molecular weight of 392.14 g/mol. Its IUPAC name is 1,1,2,2,3,4,4,5,5-nonafluoro-1,5-dimethoxy-3-(2,2,2-trifluoroethoxy)pentane.

Molecular Properties

Compound Name1,1,2,2,3,4,4,5,5-nonafluoro-1,5-dimethoxy-3-(2,2,2-trifluoroethoxy)pentane
PubChem CID59736318
Molecular FormulaC9H8F12O3
Molecular Weight392.14 g/mol
Exact Mass392.03
IUPAC Name1,1,2,2,3,4,4,5,5-nonafluoro-1,5-dimethoxy-3-(2,2,2-trifluoroethoxy)pentane
SMILESCOC(F)(F)C(F)(F)C(F)(OCC(F)(F)F)C(F)(F)C(F)(F)OC
InChIInChI=1S/C9H8F12O3/c1-22-8(18,19)5(13,14)7(17,24-3-4(10,11)12)6(15,16)9(20,21)23-2/h3H2,1-2H3
InChIKeyNRKRTPGZBKIYQV-UHFFFAOYSA-N
XLogP3.98
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.14
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,4,4,5,5-nonafluoro-1,5-dimethoxy-3-(2,2,2-trifluoroethoxy)pentane?
The IUPAC name of 1,1,2,2,3,4,4,5,5-nonafluoro-1,5-dimethoxy-3-(2,2,2-trifluoroethoxy)pentane (CID 59736318) is 1,1,2,2,3,4,4,5,5-nonafluoro-1,5-dimethoxy-3-(2,2,2-trifluoroethoxy)pentane.
What is the SMILES notation for 1,1,2,2,3,4,4,5,5-nonafluoro-1,5-dimethoxy-3-(2,2,2-trifluoroethoxy)pentane?
The canonical SMILES for 1,1,2,2,3,4,4,5,5-nonafluoro-1,5-dimethoxy-3-(2,2,2-trifluoroethoxy)pentane is COC(F)(F)C(F)(F)C(F)(OCC(F)(F)F)C(F)(F)C(F)(F)OC.
What is the InChIKey of 1,1,2,2,3,4,4,5,5-nonafluoro-1,5-dimethoxy-3-(2,2,2-trifluoroethoxy)pentane?
The InChIKey is NRKRTPGZBKIYQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F12O3/c1-22-8(18,19)5(13,14)7(17,24-3-4(10,11)12)6(15,16)9(20,21)23-2/h3H2,1-2H3.
What are the key properties of 1,1,2,2,3,4,4,5,5-nonafluoro-1,5-dimethoxy-3-(2,2,2-trifluoroethoxy)pentane?
1,1,2,2,3,4,4,5,5-nonafluoro-1,5-dimethoxy-3-(2,2,2-trifluoroethoxy)pentane has a molecular weight of 392.14 g/mol, XLogP of 3.98, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,4,4,5,5-nonafluoro-1,5-dimethoxy-3-(2,2,2-trifluoroethoxy)pentane is sourced from PubChem (CID 59736318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).