1,1,1,2,2,3,3-heptafluoro-4-(2,2,3,3,4,4,4-heptafluorobutoxymethoxy)butane

C9H6F14O2 — CID 19425313

IUPAC1,1,1,2,2,3,3-heptafluoro-4-(2,2,3,3,4,4,4-heptafluorobutoxymethoxy)butane
SMILESFC(F)(F)C(F)(F)C(F)(F)COCOCC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H6F14O2/c10-4(11,6(14,15)8(18,19)20)1-24-3-25-2-5(12,13)7(16,17)9(21,22)23/h1-3H2
InChIKeyPDYGVQUUZOLCHK-UHFFFAOYSA-N
MW412.12 g/mol
LogP4.64
Rot. Bonds8

About 1,1,1,2,2,3,3-heptafluoro-4-(2,2,3,3,4,4,4-heptafluorobutoxymethoxy)butane

1,1,1,2,2,3,3-heptafluoro-4-(2,2,3,3,4,4,4-heptafluorobutoxymethoxy)butane (PubChem CID 19425313) has the molecular formula C9H6F14O2 and a molecular weight of 412.12 g/mol. Its IUPAC name is 1,1,1,2,2,3,3-heptafluoro-4-(2,2,3,3,4,4,4-heptafluorobutoxymethoxy)butane.

Molecular Properties

Compound Name1,1,1,2,2,3,3-heptafluoro-4-(2,2,3,3,4,4,4-heptafluorobutoxymethoxy)butane
PubChem CID19425313
Molecular FormulaC9H6F14O2
Molecular Weight412.12 g/mol
Exact Mass412.01
IUPAC Name1,1,1,2,2,3,3-heptafluoro-4-(2,2,3,3,4,4,4-heptafluorobutoxymethoxy)butane
SMILESFC(F)(F)C(F)(F)C(F)(F)COCOCC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H6F14O2/c10-4(11,6(14,15)8(18,19)20)1-24-3-25-2-5(12,13)7(16,17)9(21,22)23/h1-3H2
InChIKeyPDYGVQUUZOLCHK-UHFFFAOYSA-N
XLogP4.64
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.12
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,2,2,3,3-heptafluoro-4-(2,2,3,3,4,4,4-heptafluorobutoxymethoxy)butane?
The IUPAC name of 1,1,1,2,2,3,3-heptafluoro-4-(2,2,3,3,4,4,4-heptafluorobutoxymethoxy)butane (CID 19425313) is 1,1,1,2,2,3,3-heptafluoro-4-(2,2,3,3,4,4,4-heptafluorobutoxymethoxy)butane.
What is the SMILES notation for 1,1,1,2,2,3,3-heptafluoro-4-(2,2,3,3,4,4,4-heptafluorobutoxymethoxy)butane?
The canonical SMILES for 1,1,1,2,2,3,3-heptafluoro-4-(2,2,3,3,4,4,4-heptafluorobutoxymethoxy)butane is FC(F)(F)C(F)(F)C(F)(F)COCOCC(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1,1,1,2,2,3,3-heptafluoro-4-(2,2,3,3,4,4,4-heptafluorobutoxymethoxy)butane?
The InChIKey is PDYGVQUUZOLCHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F14O2/c10-4(11,6(14,15)8(18,19)20)1-24-3-25-2-5(12,13)7(16,17)9(21,22)23/h1-3H2.
What are the key properties of 1,1,1,2,2,3,3-heptafluoro-4-(2,2,3,3,4,4,4-heptafluorobutoxymethoxy)butane?
1,1,1,2,2,3,3-heptafluoro-4-(2,2,3,3,4,4,4-heptafluorobutoxymethoxy)butane has a molecular weight of 412.12 g/mol, XLogP of 4.64, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,2,2,3,3-heptafluoro-4-(2,2,3,3,4,4,4-heptafluorobutoxymethoxy)butane is sourced from PubChem (CID 19425313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).