(4aS,4bR,8aS,9aR)-1,1,2,2,3,3,4,4,4a,4b,5,5,6,6,7,7,8,8,8a,9,9,9a-docosafluorofluorene

C13F22 — CID 97290952

IUPAC(4aS,4bR,8aS,9aR)-1,1,2,2,3,3,4,4,4a,4b,5,5,6,6,7,7,8,8,8a,9,9,9a-docosafluorofluorene
SMILESFC1(F)C(F)(F)C(F)(F)[C@@]2(F)[C@](F)(C1(F)F)C(F)(F)[C@]1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)[C@]12F
InChIInChI=1S/C13F22/c14-1-2(15)4(17,9(26,27)13(34,35)11(30,31)7(2,22)23)5(18,19)3(1,16)8(24,25)12(32,33)10(28,29)6(1,20)21/t1-,2+,3+,4-
InChIKeyPDFYOLXVKFUEPM-DUHBMQHGSA-N
MW574.10 g/mol
LogP6.58
Rot. Bonds

About (4aS,4bR,8aS,9aR)-1,1,2,2,3,3,4,4,4a,4b,5,5,6,6,7,7,8,8,8a,9,9,9a-docosafluorofluorene

(4aS,4bR,8aS,9aR)-1,1,2,2,3,3,4,4,4a,4b,5,5,6,6,7,7,8,8,8a,9,9,9a-docosafluorofluorene (PubChem CID 97290952) has the molecular formula C13F22 and a molecular weight of 574.10 g/mol. Its IUPAC name is (4aS,4bR,8aS,9aR)-1,1,2,2,3,3,4,4,4a,4b,5,5,6,6,7,7,8,8,8a,9,9,9a-docosafluorofluorene.

Molecular Properties

Compound Name(4aS,4bR,8aS,9aR)-1,1,2,2,3,3,4,4,4a,4b,5,5,6,6,7,7,8,8,8a,9,9,9a-docosafluorofluorene
PubChem CID97290952
Molecular FormulaC13F22
Molecular Weight574.10 g/mol
Exact Mass573.96
IUPAC Name(4aS,4bR,8aS,9aR)-1,1,2,2,3,3,4,4,4a,4b,5,5,6,6,7,7,8,8,8a,9,9,9a-docosafluorofluorene
SMILESFC1(F)C(F)(F)C(F)(F)[C@@]2(F)[C@](F)(C1(F)F)C(F)(F)[C@]1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)[C@]12F
InChIInChI=1S/C13F22/c14-1-2(15)4(17,9(26,27)13(34,35)11(30,31)7(2,22)23)5(18,19)3(1,16)8(24,25)12(32,33)10(28,29)6(1,20)21/t1-,2+,3+,4-
InChIKeyPDFYOLXVKFUEPM-DUHBMQHGSA-N
XLogP6.58
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.10
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze (4aS,4bR,8aS,9aR)-1,1,2,2,3,3,4,4,4a,4b,5,5,6,6,7,7,8,8,8a,9,9,9a-docosafluorofluorene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,4bR,8aS,9aR)-1,1,2,2,3,3,4,4,4a,4b,5,5,6,6,7,7,8,8,8a,9,9,9a-docosafluorofluorene?
The IUPAC name of (4aS,4bR,8aS,9aR)-1,1,2,2,3,3,4,4,4a,4b,5,5,6,6,7,7,8,8,8a,9,9,9a-docosafluorofluorene (CID 97290952) is (4aS,4bR,8aS,9aR)-1,1,2,2,3,3,4,4,4a,4b,5,5,6,6,7,7,8,8,8a,9,9,9a-docosafluorofluorene.
What is the SMILES notation for (4aS,4bR,8aS,9aR)-1,1,2,2,3,3,4,4,4a,4b,5,5,6,6,7,7,8,8,8a,9,9,9a-docosafluorofluorene?
The canonical SMILES for (4aS,4bR,8aS,9aR)-1,1,2,2,3,3,4,4,4a,4b,5,5,6,6,7,7,8,8,8a,9,9,9a-docosafluorofluorene is FC1(F)C(F)(F)C(F)(F)[C@@]2(F)[C@](F)(C1(F)F)C(F)(F)[C@]1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)[C@]12F.
What is the InChIKey of (4aS,4bR,8aS,9aR)-1,1,2,2,3,3,4,4,4a,4b,5,5,6,6,7,7,8,8,8a,9,9,9a-docosafluorofluorene?
The InChIKey is PDFYOLXVKFUEPM-DUHBMQHGSA-N. The full InChI is InChI=1S/C13F22/c14-1-2(15)4(17,9(26,27)13(34,35)11(30,31)7(2,22)23)5(18,19)3(1,16)8(24,25)12(32,33)10(28,29)6(1,20)21/t1-,2+,3+,4-.
What are the key properties of (4aS,4bR,8aS,9aR)-1,1,2,2,3,3,4,4,4a,4b,5,5,6,6,7,7,8,8,8a,9,9,9a-docosafluorofluorene?
(4aS,4bR,8aS,9aR)-1,1,2,2,3,3,4,4,4a,4b,5,5,6,6,7,7,8,8,8a,9,9,9a-docosafluorofluorene has a molecular weight of 574.10 g/mol, XLogP of 6.58, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,4bR,8aS,9aR)-1,1,2,2,3,3,4,4,4a,4b,5,5,6,6,7,7,8,8,8a,9,9,9a-docosafluorofluorene is sourced from PubChem (CID 97290952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).