(5S)-6-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]-5-fluorohex-1-ene

C14H12F16O3 — CID 11478130

IUPAC(5S)-6-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]-5-fluorohex-1-ene
SMILESC=CCC[C@H](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/C14H12F16O3/c1-2-3-4-7(15)5-31-6-8(16,17)32-13(27,28)14(29,30)33-12(25,26)10(20,21)9(18,19)11(22,23)24/h2,7H,1,3-6H2/t7-/m0/s1
InChIKeyQFSXPRWHTXTXLV-ZETCQYMHSA-N
MW532.22 g/mol
LogP6.54
Rot. Bonds14

About (5S)-6-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]-5-fluorohex-1-ene

(5S)-6-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]-5-fluorohex-1-ene (PubChem CID 11478130) has the molecular formula C14H12F16O3 and a molecular weight of 532.22 g/mol. Its IUPAC name is (5S)-6-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]-5-fluorohex-1-ene.

Molecular Properties

Compound Name(5S)-6-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]-5-fluorohex-1-ene
PubChem CID11478130
Molecular FormulaC14H12F16O3
Molecular Weight532.22 g/mol
Exact Mass532.05
IUPAC Name(5S)-6-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]-5-fluorohex-1-ene
SMILESC=CCC[C@H](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/C14H12F16O3/c1-2-3-4-7(15)5-31-6-8(16,17)32-13(27,28)14(29,30)33-12(25,26)10(20,21)9(18,19)11(22,23)24/h2,7H,1,3-6H2/t7-/m0/s1
InChIKeyQFSXPRWHTXTXLV-ZETCQYMHSA-N
XLogP6.54
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.22
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 (5S)-6-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]-5-fluorohex-1-ene?
The IUPAC name of (5S)-6-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]-5-fluorohex-1-ene (CID 11478130) is (5S)-6-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]-5-fluorohex-1-ene.
What is the SMILES notation for (5S)-6-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]-5-fluorohex-1-ene?
The canonical SMILES for (5S)-6-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]-5-fluorohex-1-ene is C=CCC[C@H](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 (5S)-6-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]-5-fluorohex-1-ene?
The InChIKey is QFSXPRWHTXTXLV-ZETCQYMHSA-N. The full InChI is InChI=1S/C14H12F16O3/c1-2-3-4-7(15)5-31-6-8(16,17)32-13(27,28)14(29,30)33-12(25,26)10(20,21)9(18,19)11(22,23)24/h2,7H,1,3-6H2/t7-/m0/s1.
What are the key properties of (5S)-6-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]-5-fluorohex-1-ene?
(5S)-6-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]-5-fluorohex-1-ene has a molecular weight of 532.22 g/mol, XLogP of 6.54, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-6-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]-5-fluorohex-1-ene is sourced from PubChem (CID 11478130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).