2-(1,1,2,2,3,5,5,5-octafluoropentoxy)propanenitrile

C8H7F8NO — CID 57350423

IUPAC2-(1,1,2,2,3,5,5,5-octafluoropentoxy)propanenitrile
SMILESCC(C#N)OC(F)(F)C(F)(F)C(F)CC(F)(F)F
InChIInChI=1S/C8H7F8NO/c1-4(3-17)18-8(15,16)7(13,14)5(9)2-6(10,11)12/h4-5H,2H2,1H3
InChIKeyBCFYQDCSHFCFFQ-UHFFFAOYSA-N
MW285.13 g/mol
LogP3.43
Rot. Bonds5

About 2-(1,1,2,2,3,5,5,5-octafluoropentoxy)propanenitrile

2-(1,1,2,2,3,5,5,5-octafluoropentoxy)propanenitrile (PubChem CID 57350423) has the molecular formula C8H7F8NO and a molecular weight of 285.13 g/mol. Its IUPAC name is 2-(1,1,2,2,3,5,5,5-octafluoropentoxy)propanenitrile.

Molecular Properties

Compound Name2-(1,1,2,2,3,5,5,5-octafluoropentoxy)propanenitrile
PubChem CID57350423
Molecular FormulaC8H7F8NO
Molecular Weight285.13 g/mol
Exact Mass285.04
IUPAC Name2-(1,1,2,2,3,5,5,5-octafluoropentoxy)propanenitrile
SMILESCC(C#N)OC(F)(F)C(F)(F)C(F)CC(F)(F)F
InChIInChI=1S/C8H7F8NO/c1-4(3-17)18-8(15,16)7(13,14)5(9)2-6(10,11)12/h4-5H,2H2,1H3
InChIKeyBCFYQDCSHFCFFQ-UHFFFAOYSA-N
XLogP3.43
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.13
LogP ≤ 53.43
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-(1,1,2,2,3,5,5,5-octafluoropentoxy)propanenitrile?
The IUPAC name of 2-(1,1,2,2,3,5,5,5-octafluoropentoxy)propanenitrile (CID 57350423) is 2-(1,1,2,2,3,5,5,5-octafluoropentoxy)propanenitrile.
What is the SMILES notation for 2-(1,1,2,2,3,5,5,5-octafluoropentoxy)propanenitrile?
The canonical SMILES for 2-(1,1,2,2,3,5,5,5-octafluoropentoxy)propanenitrile is CC(C#N)OC(F)(F)C(F)(F)C(F)CC(F)(F)F.
What is the InChIKey of 2-(1,1,2,2,3,5,5,5-octafluoropentoxy)propanenitrile?
The InChIKey is BCFYQDCSHFCFFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F8NO/c1-4(3-17)18-8(15,16)7(13,14)5(9)2-6(10,11)12/h4-5H,2H2,1H3.
What are the key properties of 2-(1,1,2,2,3,5,5,5-octafluoropentoxy)propanenitrile?
2-(1,1,2,2,3,5,5,5-octafluoropentoxy)propanenitrile has a molecular weight of 285.13 g/mol, XLogP of 3.43, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1,2,2,3,5,5,5-octafluoropentoxy)propanenitrile is sourced from PubChem (CID 57350423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).