2,2,3,3,4-pentafluorohexanenitrile

C6H6F5N — CID 87705357

IUPAC2,2,3,3,4-pentafluorohexanenitrile
SMILESCCC(F)C(F)(F)C(F)(F)C#N
InChIInChI=1S/C6H6F5N/c1-2-4(7)6(10,11)5(8,9)3-12/h4H,2H2,1H3
InChIKeyUXSDDDLEILAEDY-UHFFFAOYSA-N
MW187.11 g/mol
LogP2.53
Rot. Bonds3

About 2,2,3,3,4-pentafluorohexanenitrile

2,2,3,3,4-pentafluorohexanenitrile (PubChem CID 87705357) has the molecular formula C6H6F5N and a molecular weight of 187.11 g/mol. Its IUPAC name is 2,2,3,3,4-pentafluorohexanenitrile.

Molecular Properties

Compound Name2,2,3,3,4-pentafluorohexanenitrile
PubChem CID87705357
Molecular FormulaC6H6F5N
Molecular Weight187.11 g/mol
Exact Mass187.04
IUPAC Name2,2,3,3,4-pentafluorohexanenitrile
SMILESCCC(F)C(F)(F)C(F)(F)C#N
InChIInChI=1S/C6H6F5N/c1-2-4(7)6(10,11)5(8,9)3-12/h4H,2H2,1H3
InChIKeyUXSDDDLEILAEDY-UHFFFAOYSA-N
XLogP2.53
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 ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 2,2,3,3,4-pentafluorohexanenitrile?
The IUPAC name of 2,2,3,3,4-pentafluorohexanenitrile (CID 87705357) is 2,2,3,3,4-pentafluorohexanenitrile.
What is the SMILES notation for 2,2,3,3,4-pentafluorohexanenitrile?
The canonical SMILES for 2,2,3,3,4-pentafluorohexanenitrile is CCC(F)C(F)(F)C(F)(F)C#N.
What is the InChIKey of 2,2,3,3,4-pentafluorohexanenitrile?
The InChIKey is UXSDDDLEILAEDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F5N/c1-2-4(7)6(10,11)5(8,9)3-12/h4H,2H2,1H3.
What are the key properties of 2,2,3,3,4-pentafluorohexanenitrile?
2,2,3,3,4-pentafluorohexanenitrile has a molecular weight of 187.11 g/mol, XLogP of 2.53, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4-pentafluorohexanenitrile is sourced from PubChem (CID 87705357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).