1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-octadecafluoro-4a,4b,8a,9a-tetrahydrofluorene

C13H4F18 — CID 87222335

IUPAC1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-octadecafluoro-4a,4b,8a,9a-tetrahydrofluorene
SMILESFC1(F)C2C(C3C1C(F)(F)C(F)(F)C(F)(F)C3(F)F)C(F)(F)C(F)(F)C(F)(F)C2(F)F
InChIInChI=1S/C13H4F18/c14-5(15)3-1(6(16,17)10(24,25)12(28,29)8(3,20)21)2-4(5)9(22,23)13(30,31)11(26,27)7(2,18)19/h1-4H
InChIKeyTUUFDSSMPMPNOM-UHFFFAOYSA-N
MW502.14 g/mol
LogP6.21
Rot. Bonds

About 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-octadecafluoro-4a,4b,8a,9a-tetrahydrofluorene

1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-octadecafluoro-4a,4b,8a,9a-tetrahydrofluorene (PubChem CID 87222335) has the molecular formula C13H4F18 and a molecular weight of 502.14 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-octadecafluoro-4a,4b,8a,9a-tetrahydrofluorene.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-octadecafluoro-4a,4b,8a,9a-tetrahydrofluorene
PubChem CID87222335
Molecular FormulaC13H4F18
Molecular Weight502.14 g/mol
Exact Mass502.00
IUPAC Name1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-octadecafluoro-4a,4b,8a,9a-tetrahydrofluorene
SMILESFC1(F)C2C(C3C1C(F)(F)C(F)(F)C(F)(F)C3(F)F)C(F)(F)C(F)(F)C(F)(F)C2(F)F
InChIInChI=1S/C13H4F18/c14-5(15)3-1(6(16,17)10(24,25)12(28,29)8(3,20)21)2-4(5)9(22,23)13(30,31)11(26,27)7(2,18)19/h1-4H
InChIKeyTUUFDSSMPMPNOM-UHFFFAOYSA-N
XLogP6.21
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.14
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-octadecafluoro-4a,4b,8a,9a-tetrahydrofluorene?
The IUPAC name of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-octadecafluoro-4a,4b,8a,9a-tetrahydrofluorene (CID 87222335) is 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-octadecafluoro-4a,4b,8a,9a-tetrahydrofluorene.
What is the SMILES notation for 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-octadecafluoro-4a,4b,8a,9a-tetrahydrofluorene?
The canonical SMILES for 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-octadecafluoro-4a,4b,8a,9a-tetrahydrofluorene is FC1(F)C2C(C3C1C(F)(F)C(F)(F)C(F)(F)C3(F)F)C(F)(F)C(F)(F)C(F)(F)C2(F)F.
What is the InChIKey of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-octadecafluoro-4a,4b,8a,9a-tetrahydrofluorene?
The InChIKey is TUUFDSSMPMPNOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H4F18/c14-5(15)3-1(6(16,17)10(24,25)12(28,29)8(3,20)21)2-4(5)9(22,23)13(30,31)11(26,27)7(2,18)19/h1-4H.
What are the key properties of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-octadecafluoro-4a,4b,8a,9a-tetrahydrofluorene?
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-octadecafluoro-4a,4b,8a,9a-tetrahydrofluorene has a molecular weight of 502.14 g/mol, XLogP of 6.21, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-octadecafluoro-4a,4b,8a,9a-tetrahydrofluorene is sourced from PubChem (CID 87222335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).