5,5,6,6,6-pentafluorohexanenitrile

C6H6F5N — CID 12017058

IUPAC5,5,6,6,6-pentafluorohexanenitrile
SMILESN#CCCCC(F)(F)C(F)(F)F
InChIInChI=1S/C6H6F5N/c7-5(8,6(9,10)11)3-1-2-4-12/h1-3H2
InChIKeyHMHJMLOBKIRLHB-UHFFFAOYSA-N
MW187.11 g/mol
LogP2.88
Rot. Bonds3

About 5,5,6,6,6-pentafluorohexanenitrile

5,5,6,6,6-pentafluorohexanenitrile (PubChem CID 12017058) has the molecular formula C6H6F5N and a molecular weight of 187.11 g/mol. Its IUPAC name is 5,5,6,6,6-pentafluorohexanenitrile.

Molecular Properties

Compound Name5,5,6,6,6-pentafluorohexanenitrile
PubChem CID12017058
Molecular FormulaC6H6F5N
Molecular Weight187.11 g/mol
Exact Mass187.04
IUPAC Name5,5,6,6,6-pentafluorohexanenitrile
SMILESN#CCCCC(F)(F)C(F)(F)F
InChIInChI=1S/C6H6F5N/c7-5(8,6(9,10)11)3-1-2-4-12/h1-3H2
InChIKeyHMHJMLOBKIRLHB-UHFFFAOYSA-N
XLogP2.88
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.11
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,5,6,6,6-pentafluorohexanenitrile?
The IUPAC name of 5,5,6,6,6-pentafluorohexanenitrile (CID 12017058) is 5,5,6,6,6-pentafluorohexanenitrile.
What is the SMILES notation for 5,5,6,6,6-pentafluorohexanenitrile?
The canonical SMILES for 5,5,6,6,6-pentafluorohexanenitrile is N#CCCCC(F)(F)C(F)(F)F.
What is the InChIKey of 5,5,6,6,6-pentafluorohexanenitrile?
The InChIKey is HMHJMLOBKIRLHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F5N/c7-5(8,6(9,10)11)3-1-2-4-12/h1-3H2.
What are the key properties of 5,5,6,6,6-pentafluorohexanenitrile?
5,5,6,6,6-pentafluorohexanenitrile has a molecular weight of 187.11 g/mol, XLogP of 2.88, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,6,6,6-pentafluorohexanenitrile is sourced from PubChem (CID 12017058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).