2-(5,5,6,6,6-pentafluorohexoxy)hexanenitrile

C12H18F5NO — CID 175496282

IUPAC2-(5,5,6,6,6-pentafluorohexoxy)hexanenitrile
SMILESCCCCC(C#N)OCCCCC(F)(F)C(F)(F)F
InChIInChI=1S/C12H18F5NO/c1-2-3-6-10(9-18)19-8-5-4-7-11(13,14)12(15,16)17/h10H,2-8H2,1H3
InChIKeyOUCXVFXFBVTTCX-UHFFFAOYSA-N
MW287.27 g/mol
LogP4.45
Rot. Bonds9

About 2-(5,5,6,6,6-pentafluorohexoxy)hexanenitrile

2-(5,5,6,6,6-pentafluorohexoxy)hexanenitrile (PubChem CID 175496282) has the molecular formula C12H18F5NO and a molecular weight of 287.27 g/mol. Its IUPAC name is 2-(5,5,6,6,6-pentafluorohexoxy)hexanenitrile.

Molecular Properties

Compound Name2-(5,5,6,6,6-pentafluorohexoxy)hexanenitrile
PubChem CID175496282
Molecular FormulaC12H18F5NO
Molecular Weight287.27 g/mol
Exact Mass287.13
IUPAC Name2-(5,5,6,6,6-pentafluorohexoxy)hexanenitrile
SMILESCCCCC(C#N)OCCCCC(F)(F)C(F)(F)F
InChIInChI=1S/C12H18F5NO/c1-2-3-6-10(9-18)19-8-5-4-7-11(13,14)12(15,16)17/h10H,2-8H2,1H3
InChIKeyOUCXVFXFBVTTCX-UHFFFAOYSA-N
XLogP4.45
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.27
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2-(5,5,6,6,6-pentafluorohexoxy)hexanenitrile?
The IUPAC name of 2-(5,5,6,6,6-pentafluorohexoxy)hexanenitrile (CID 175496282) is 2-(5,5,6,6,6-pentafluorohexoxy)hexanenitrile.
What is the SMILES notation for 2-(5,5,6,6,6-pentafluorohexoxy)hexanenitrile?
The canonical SMILES for 2-(5,5,6,6,6-pentafluorohexoxy)hexanenitrile is CCCCC(C#N)OCCCCC(F)(F)C(F)(F)F.
What is the InChIKey of 2-(5,5,6,6,6-pentafluorohexoxy)hexanenitrile?
The InChIKey is OUCXVFXFBVTTCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F5NO/c1-2-3-6-10(9-18)19-8-5-4-7-11(13,14)12(15,16)17/h10H,2-8H2,1H3.
What are the key properties of 2-(5,5,6,6,6-pentafluorohexoxy)hexanenitrile?
2-(5,5,6,6,6-pentafluorohexoxy)hexanenitrile has a molecular weight of 287.27 g/mol, XLogP of 4.45, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,5,6,6,6-pentafluorohexoxy)hexanenitrile is sourced from PubChem (CID 175496282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).