7-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]-6-fluorohept-1-ene

C15H14F16O3 — CID 18359581

IUPAC7-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]-6-fluorohept-1-ene
SMILESC=CCCCC(F)COCC(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C15H14F16O3/c1-2-3-4-5-8(16)6-32-7-9(17,18)33-14(28,29)15(30,31)34-13(26,27)11(21,22)10(19,20)12(23,24)25/h2,8H,1,3-7H2
InChIKeyRBKCIUBXRUBFBJ-UHFFFAOYSA-N
MW546.24 g/mol
LogP6.93
Rot. Bonds15

About 7-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]-6-fluorohept-1-ene

7-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]-6-fluorohept-1-ene (PubChem CID 18359581) has the molecular formula C15H14F16O3 and a molecular weight of 546.24 g/mol. Its IUPAC name is 7-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]-6-fluorohept-1-ene.

Molecular Properties

Compound Name7-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]-6-fluorohept-1-ene
PubChem CID18359581
Molecular FormulaC15H14F16O3
Molecular Weight546.24 g/mol
Exact Mass546.07
IUPAC Name7-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]-6-fluorohept-1-ene
SMILESC=CCCCC(F)COCC(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C15H14F16O3/c1-2-3-4-5-8(16)6-32-7-9(17,18)33-14(28,29)15(30,31)34-13(26,27)11(21,22)10(19,20)12(23,24)25/h2,8H,1,3-7H2
InChIKeyRBKCIUBXRUBFBJ-UHFFFAOYSA-N
XLogP6.93
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.24
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]-6-fluorohept-1-ene?
The IUPAC name of 7-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]-6-fluorohept-1-ene (CID 18359581) is 7-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]-6-fluorohept-1-ene.
What is the SMILES notation for 7-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]-6-fluorohept-1-ene?
The canonical SMILES for 7-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]-6-fluorohept-1-ene is C=CCCCC(F)COCC(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 7-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]-6-fluorohept-1-ene?
The InChIKey is RBKCIUBXRUBFBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F16O3/c1-2-3-4-5-8(16)6-32-7-9(17,18)33-14(28,29)15(30,31)34-13(26,27)11(21,22)10(19,20)12(23,24)25/h2,8H,1,3-7H2.
What are the key properties of 7-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]-6-fluorohept-1-ene?
7-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]-6-fluorohept-1-ene has a molecular weight of 546.24 g/mol, XLogP of 6.93, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]-6-fluorohept-1-ene is sourced from PubChem (CID 18359581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).