1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)cyclopenta-1,3-diene

C13H9F13 — CID 15769646

IUPAC1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)cyclopenta-1,3-diene
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCC1=CC=CC1
InChIInChI=1S/C13H9F13/c14-8(15,6-5-7-3-1-2-4-7)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)26/h1-3H,4-6H2
InChIKeyIFVUXVNSDFDDIS-UHFFFAOYSA-N
MW412.19 g/mol
LogP6.39
Rot. Bonds7

About 1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)cyclopenta-1,3-diene

1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)cyclopenta-1,3-diene (PubChem CID 15769646) has the molecular formula C13H9F13 and a molecular weight of 412.19 g/mol. Its IUPAC name is 1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)cyclopenta-1,3-diene.

Molecular Properties

Compound Name1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)cyclopenta-1,3-diene
PubChem CID15769646
Molecular FormulaC13H9F13
Molecular Weight412.19 g/mol
Exact Mass412.05
IUPAC Name1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)cyclopenta-1,3-diene
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCC1=CC=CC1
InChIInChI=1S/C13H9F13/c14-8(15,6-5-7-3-1-2-4-7)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)26/h1-3H,4-6H2
InChIKeyIFVUXVNSDFDDIS-UHFFFAOYSA-N
XLogP6.39
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.19
LogP ≤ 56.39
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

(3E)-5,5,6,6,7,7,8,8,9,9,10,10,10-Tridecafluorodeca-1,3-diene
CID 5708682
5,5,6,6,7,7,8,8,9,9,10,10,10-Tridecafluorodeca-1,3-diene
CID 2776051
5,5,6,6,7,7,8,8,9,9,10,10,10-Tridecafluoro-2-methyldec-2-ene
CID 21254186
1-(Nonafluorobutyl)cyclohexene
CID 11370031
1-(4,4,4-Trifluorobutyl)cyclopenta-1,3-diene
CID 67541333
1-(3,3,3-Trifluoroprop-1-en-2-yl)cyclohexene
CID 85624189
1,4-Bis(3,3,3-trifluoropropyl)cyclopenta-1,3-diene
CID 134898001
2,3-Bis(3,3,3-trifluoropropyl)cyclopentadiene
CID 139104303
1-(1,1,2,3,3,3-Hexafluoropropyl)cyclopentene
CID 10488986
1-(1,1,2,3,3,3-Hexafluoropropyl)cycloheptene
CID 10752919
1-(1,1,2,3,3,3-Hexafluoropropyl)cyclohexene
CID 10847151
1-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Heptadecafluorooctyl)cyclopenta-1,3-diene
CID 15769647

Frequently Asked Questions

What is the IUPAC name of 1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)cyclopenta-1,3-diene?
The IUPAC name of 1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)cyclopenta-1,3-diene (CID 15769646) is 1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)cyclopenta-1,3-diene.
What is the SMILES notation for 1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)cyclopenta-1,3-diene?
The canonical SMILES for 1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)cyclopenta-1,3-diene is FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCC1=CC=CC1.
What is the InChIKey of 1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)cyclopenta-1,3-diene?
The InChIKey is IFVUXVNSDFDDIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F13/c14-8(15,6-5-7-3-1-2-4-7)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)26/h1-3H,4-6H2.
What are the key properties of 1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)cyclopenta-1,3-diene?
1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)cyclopenta-1,3-diene has a molecular weight of 412.19 g/mol, XLogP of 6.39, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)cyclopenta-1,3-diene is sourced from PubChem (CID 15769646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).