4,4,5,5,6,6,7,7-octafluoroheptanenitrile

C7H5F8N — CID 11010541

IUPAC4,4,5,5,6,6,7,7-octafluoroheptanenitrile
SMILESN#CCCC(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C7H5F8N/c8-4(9)6(12,13)7(14,15)5(10,11)2-1-3-16/h4H,1-2H2
InChIKeyVQHBCVICAFEMBZ-UHFFFAOYSA-N
MW255.11 g/mol
LogP3.46
Rot. Bonds5

About 4,4,5,5,6,6,7,7-octafluoroheptanenitrile

4,4,5,5,6,6,7,7-octafluoroheptanenitrile (PubChem CID 11010541) has the molecular formula C7H5F8N and a molecular weight of 255.11 g/mol. Its IUPAC name is 4,4,5,5,6,6,7,7-octafluoroheptanenitrile.

Molecular Properties

Compound Name4,4,5,5,6,6,7,7-octafluoroheptanenitrile
PubChem CID11010541
Molecular FormulaC7H5F8N
Molecular Weight255.11 g/mol
Exact Mass255.03
IUPAC Name4,4,5,5,6,6,7,7-octafluoroheptanenitrile
SMILESN#CCCC(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C7H5F8N/c8-4(9)6(12,13)7(14,15)5(10,11)2-1-3-16/h4H,1-2H2
InChIKeyVQHBCVICAFEMBZ-UHFFFAOYSA-N
XLogP3.46
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.11
LogP ≤ 53.46
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 4,4,5,5,6,6,7,7-octafluoroheptanenitrile?
The IUPAC name of 4,4,5,5,6,6,7,7-octafluoroheptanenitrile (CID 11010541) is 4,4,5,5,6,6,7,7-octafluoroheptanenitrile.
What is the SMILES notation for 4,4,5,5,6,6,7,7-octafluoroheptanenitrile?
The canonical SMILES for 4,4,5,5,6,6,7,7-octafluoroheptanenitrile is N#CCCC(F)(F)C(F)(F)C(F)(F)C(F)F.
What is the InChIKey of 4,4,5,5,6,6,7,7-octafluoroheptanenitrile?
The InChIKey is VQHBCVICAFEMBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5F8N/c8-4(9)6(12,13)7(14,15)5(10,11)2-1-3-16/h4H,1-2H2.
What are the key properties of 4,4,5,5,6,6,7,7-octafluoroheptanenitrile?
4,4,5,5,6,6,7,7-octafluoroheptanenitrile has a molecular weight of 255.11 g/mol, XLogP of 3.46, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5,6,6,7,7-octafluoroheptanenitrile is sourced from PubChem (CID 11010541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).