1,1,2,2,3,3,4,4,4a,4b,5,5,6,6,7,7,8,8,9,9,9a-henicosafluoro-8aH-fluorene

C13HF21 — CID 87222336

IUPAC1,1,2,2,3,3,4,4,4a,4b,5,5,6,6,7,7,8,8,9,9,9a-henicosafluoro-8aH-fluorene
SMILESFC1(F)C2C(F)(F)C3(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C3(F)C2(F)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C13HF21/c14-2-1(4(17,18)8(23,24)11(29,30)7(2,21)22)3(15,16)6(20)5(2,19)9(25,26)12(31,32)13(33,34)10(6,27)28/h1H
InChIKeyJLCWDNCUNIOXSS-UHFFFAOYSA-N
MW556.11 g/mol
LogP6.49
Rot. Bonds

About 1,1,2,2,3,3,4,4,4a,4b,5,5,6,6,7,7,8,8,9,9,9a-henicosafluoro-8aH-fluorene

1,1,2,2,3,3,4,4,4a,4b,5,5,6,6,7,7,8,8,9,9,9a-henicosafluoro-8aH-fluorene (PubChem CID 87222336) has the molecular formula C13HF21 and a molecular weight of 556.11 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4,4a,4b,5,5,6,6,7,7,8,8,9,9,9a-henicosafluoro-8aH-fluorene.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4,4a,4b,5,5,6,6,7,7,8,8,9,9,9a-henicosafluoro-8aH-fluorene
PubChem CID87222336
Molecular FormulaC13HF21
Molecular Weight556.11 g/mol
Exact Mass555.97
IUPAC Name1,1,2,2,3,3,4,4,4a,4b,5,5,6,6,7,7,8,8,9,9,9a-henicosafluoro-8aH-fluorene
SMILESFC1(F)C2C(F)(F)C3(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C3(F)C2(F)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C13HF21/c14-2-1(4(17,18)8(23,24)11(29,30)7(2,21)22)3(15,16)6(20)5(2,19)9(25,26)12(31,32)13(33,34)10(6,27)28/h1H
InChIKeyJLCWDNCUNIOXSS-UHFFFAOYSA-N
XLogP6.49
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.11
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1,1,2,2,3,3,4,4,4a,4b,5,5,6,6,7,7,8,8,8a,9,9,9a-Docosafluorododecahydro-1H-fluorene
CID 2776345
Perfluoro(7-methylbicyclo[4.3.0]nonane)
CID 22508282
1,1,2,2,3,3,4,4,4a,4b,5,5,6,6,7,7,8,8,8a,9,9a-Henicosafluoro-9-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)fluorene
CID 14474514
(4aR,4bR,8aS,9aR)-1,1,2,2,3,3,4,4,4a,4b,5,5,6,6,7,7,8,8,8a,9,9a-henicosafluoro-9-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)fluorene
CID 54056440
(4aS,4bS,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 54183100
3,3,4,5-Tetrafluoro-2-(4-methylcyclohexyl)-1,2,3a,4,5,6,7,7a-octahydroindene
CID 59348912
1-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indene
CID 66975260
3,3,4,5-Tetrafluoro-2-(4-iodocyclohexyl)-1,2,3a,4,5,6,7,7a-octahydroindene
CID 68010109
2-(4-Butylcyclohexyl)-3,3,4,5-tetrafluoro-1,2,3a,4,5,6,7,7a-octahydroindene
CID 70806817
2-Cyclohexyl-3,3,4,5-tetrafluoro-1,2,3a,4,5,6,7,7a-octahydroindene
CID 70806824
3,3,4,5-Tetrafluoro-2-(4-propylcyclohexyl)-1,2,3a,4,5,6,7,7a-octahydroindene
CID 70806825
2-(4-Ethylcyclohexyl)-3,3,4,5-tetrafluoro-1,2,3a,4,5,6,7,7a-octahydroindene
CID 70806826

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3,4,4,4a,4b,5,5,6,6,7,7,8,8,9,9,9a-henicosafluoro-8aH-fluorene?
The IUPAC name of 1,1,2,2,3,3,4,4,4a,4b,5,5,6,6,7,7,8,8,9,9,9a-henicosafluoro-8aH-fluorene (CID 87222336) is 1,1,2,2,3,3,4,4,4a,4b,5,5,6,6,7,7,8,8,9,9,9a-henicosafluoro-8aH-fluorene.
What is the SMILES notation for 1,1,2,2,3,3,4,4,4a,4b,5,5,6,6,7,7,8,8,9,9,9a-henicosafluoro-8aH-fluorene?
The canonical SMILES for 1,1,2,2,3,3,4,4,4a,4b,5,5,6,6,7,7,8,8,9,9,9a-henicosafluoro-8aH-fluorene is FC1(F)C2C(F)(F)C3(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C3(F)C2(F)C(F)(F)C(F)(F)C1(F)F.
What is the InChIKey of 1,1,2,2,3,3,4,4,4a,4b,5,5,6,6,7,7,8,8,9,9,9a-henicosafluoro-8aH-fluorene?
The InChIKey is JLCWDNCUNIOXSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13HF21/c14-2-1(4(17,18)8(23,24)11(29,30)7(2,21)22)3(15,16)6(20)5(2,19)9(25,26)12(31,32)13(33,34)10(6,27)28/h1H.
What are the key properties of 1,1,2,2,3,3,4,4,4a,4b,5,5,6,6,7,7,8,8,9,9,9a-henicosafluoro-8aH-fluorene?
1,1,2,2,3,3,4,4,4a,4b,5,5,6,6,7,7,8,8,9,9,9a-henicosafluoro-8aH-fluorene has a molecular weight of 556.11 g/mol, XLogP of 6.49, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,4,4,4a,4b,5,5,6,6,7,7,8,8,9,9,9a-henicosafluoro-8aH-fluorene is sourced from PubChem (CID 87222336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).