1,3-bis(1,1-difluoroethyl)-1,2,2,3,4,4,5,5-octafluorocyclopentane

C9H6F12 — CID 20771097

IUPAC1,3-bis(1,1-difluoroethyl)-1,2,2,3,4,4,5,5-octafluorocyclopentane
SMILESCC(F)(F)C1(F)C(F)(F)C(F)(F)C(F)(C(C)(F)F)C1(F)F
InChIInChI=1S/C9H6F12/c1-3(10,11)5(14)7(16,17)6(15,4(2,12)13)9(20,21)8(5,18)19/h1-2H3
InChIKeyORVWDKJNTGETRJ-UHFFFAOYSA-N
MW342.12 g/mol
LogP4.63
Rot. Bonds2

About 1,3-bis(1,1-difluoroethyl)-1,2,2,3,4,4,5,5-octafluorocyclopentane

1,3-bis(1,1-difluoroethyl)-1,2,2,3,4,4,5,5-octafluorocyclopentane (PubChem CID 20771097) has the molecular formula C9H6F12 and a molecular weight of 342.12 g/mol. Its IUPAC name is 1,3-bis(1,1-difluoroethyl)-1,2,2,3,4,4,5,5-octafluorocyclopentane.

Molecular Properties

Compound Name1,3-bis(1,1-difluoroethyl)-1,2,2,3,4,4,5,5-octafluorocyclopentane
PubChem CID20771097
Molecular FormulaC9H6F12
Molecular Weight342.12 g/mol
Exact Mass342.03
IUPAC Name1,3-bis(1,1-difluoroethyl)-1,2,2,3,4,4,5,5-octafluorocyclopentane
SMILESCC(F)(F)C1(F)C(F)(F)C(F)(F)C(F)(C(C)(F)F)C1(F)F
InChIInChI=1S/C9H6F12/c1-3(10,11)5(14)7(16,17)6(15,4(2,12)13)9(20,21)8(5,18)19/h1-2H3
InChIKeyORVWDKJNTGETRJ-UHFFFAOYSA-N
XLogP4.63
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.12
LogP ≤ 54.63
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 1,3-bis(1,1-difluoroethyl)-1,2,2,3,4,4,5,5-octafluorocyclopentane?
The IUPAC name of 1,3-bis(1,1-difluoroethyl)-1,2,2,3,4,4,5,5-octafluorocyclopentane (CID 20771097) is 1,3-bis(1,1-difluoroethyl)-1,2,2,3,4,4,5,5-octafluorocyclopentane.
What is the SMILES notation for 1,3-bis(1,1-difluoroethyl)-1,2,2,3,4,4,5,5-octafluorocyclopentane?
The canonical SMILES for 1,3-bis(1,1-difluoroethyl)-1,2,2,3,4,4,5,5-octafluorocyclopentane is CC(F)(F)C1(F)C(F)(F)C(F)(F)C(F)(C(C)(F)F)C1(F)F.
What is the InChIKey of 1,3-bis(1,1-difluoroethyl)-1,2,2,3,4,4,5,5-octafluorocyclopentane?
The InChIKey is ORVWDKJNTGETRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F12/c1-3(10,11)5(14)7(16,17)6(15,4(2,12)13)9(20,21)8(5,18)19/h1-2H3.
What are the key properties of 1,3-bis(1,1-difluoroethyl)-1,2,2,3,4,4,5,5-octafluorocyclopentane?
1,3-bis(1,1-difluoroethyl)-1,2,2,3,4,4,5,5-octafluorocyclopentane has a molecular weight of 342.12 g/mol, XLogP of 4.63, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(1,1-difluoroethyl)-1,2,2,3,4,4,5,5-octafluorocyclopentane is sourced from PubChem (CID 20771097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).