2,2,3,3,5,5,6,6-octafluoro-4-phenylcyclohexane-1,1-dicarbonitrile

C14H6F8N2 — CID 170991621

IUPAC2,2,3,3,5,5,6,6-octafluoro-4-phenylcyclohexane-1,1-dicarbonitrile
SMILESN#CC1(C#N)C(F)(F)C(F)(F)C(c2ccccc2)C(F)(F)C1(F)F
InChIInChI=1S/C14H6F8N2/c15-11(16)9(8-4-2-1-3-5-8)12(17,18)14(21,22)10(6-23,7-24)13(11,19)20/h1-5,9H
InChIKeyZYHXYYMEKWNEJO-UHFFFAOYSA-N
MW354.20 g/mol
LogP4.36
Rot. Bonds1

About 2,2,3,3,5,5,6,6-octafluoro-4-phenylcyclohexane-1,1-dicarbonitrile

2,2,3,3,5,5,6,6-octafluoro-4-phenylcyclohexane-1,1-dicarbonitrile (PubChem CID 170991621) has the molecular formula C14H6F8N2 and a molecular weight of 354.20 g/mol. Its IUPAC name is 2,2,3,3,5,5,6,6-octafluoro-4-phenylcyclohexane-1,1-dicarbonitrile.

Molecular Properties

Compound Name2,2,3,3,5,5,6,6-octafluoro-4-phenylcyclohexane-1,1-dicarbonitrile
PubChem CID170991621
Molecular FormulaC14H6F8N2
Molecular Weight354.20 g/mol
Exact Mass354.04
IUPAC Name2,2,3,3,5,5,6,6-octafluoro-4-phenylcyclohexane-1,1-dicarbonitrile
SMILESN#CC1(C#N)C(F)(F)C(F)(F)C(c2ccccc2)C(F)(F)C1(F)F
InChIInChI=1S/C14H6F8N2/c15-11(16)9(8-4-2-1-3-5-8)12(17,18)14(21,22)10(6-23,7-24)13(11,19)20/h1-5,9H
InChIKeyZYHXYYMEKWNEJO-UHFFFAOYSA-N
XLogP4.36
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.20
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2,2,3,3,5,5,6,6-octafluoro-4-phenylcyclohexane-1,1-dicarbonitrile?
The IUPAC name of 2,2,3,3,5,5,6,6-octafluoro-4-phenylcyclohexane-1,1-dicarbonitrile (CID 170991621) is 2,2,3,3,5,5,6,6-octafluoro-4-phenylcyclohexane-1,1-dicarbonitrile.
What is the SMILES notation for 2,2,3,3,5,5,6,6-octafluoro-4-phenylcyclohexane-1,1-dicarbonitrile?
The canonical SMILES for 2,2,3,3,5,5,6,6-octafluoro-4-phenylcyclohexane-1,1-dicarbonitrile is N#CC1(C#N)C(F)(F)C(F)(F)C(c2ccccc2)C(F)(F)C1(F)F.
What is the InChIKey of 2,2,3,3,5,5,6,6-octafluoro-4-phenylcyclohexane-1,1-dicarbonitrile?
The InChIKey is ZYHXYYMEKWNEJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6F8N2/c15-11(16)9(8-4-2-1-3-5-8)12(17,18)14(21,22)10(6-23,7-24)13(11,19)20/h1-5,9H.
What are the key properties of 2,2,3,3,5,5,6,6-octafluoro-4-phenylcyclohexane-1,1-dicarbonitrile?
2,2,3,3,5,5,6,6-octafluoro-4-phenylcyclohexane-1,1-dicarbonitrile has a molecular weight of 354.20 g/mol, XLogP of 4.36, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,5,5,6,6-octafluoro-4-phenylcyclohexane-1,1-dicarbonitrile is sourced from PubChem (CID 170991621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).