3-(1,1,2,2,3,3,4,4-octafluorobutoxy)propanenitrile

C7H5F8NO — CID 175462206

IUPAC3-(1,1,2,2,3,3,4,4-octafluorobutoxy)propanenitrile
SMILESN#CCCOC(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C7H5F8NO/c8-4(9)5(10,11)6(12,13)7(14,15)17-3-1-2-16/h4H,1,3H2
InChIKeyKIQIIWSPVOVCIC-UHFFFAOYSA-N
MW271.11 g/mol
LogP3.05
Rot. Bonds6

About 3-(1,1,2,2,3,3,4,4-octafluorobutoxy)propanenitrile

3-(1,1,2,2,3,3,4,4-octafluorobutoxy)propanenitrile (PubChem CID 175462206) has the molecular formula C7H5F8NO and a molecular weight of 271.11 g/mol. Its IUPAC name is 3-(1,1,2,2,3,3,4,4-octafluorobutoxy)propanenitrile.

Molecular Properties

Compound Name3-(1,1,2,2,3,3,4,4-octafluorobutoxy)propanenitrile
PubChem CID175462206
Molecular FormulaC7H5F8NO
Molecular Weight271.11 g/mol
Exact Mass271.02
IUPAC Name3-(1,1,2,2,3,3,4,4-octafluorobutoxy)propanenitrile
SMILESN#CCCOC(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C7H5F8NO/c8-4(9)5(10,11)6(12,13)7(14,15)17-3-1-2-16/h4H,1,3H2
InChIKeyKIQIIWSPVOVCIC-UHFFFAOYSA-N
XLogP3.05
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.11
LogP ≤ 53.05
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 3-(1,1,2,2,3,3,4,4-octafluorobutoxy)propanenitrile?
The IUPAC name of 3-(1,1,2,2,3,3,4,4-octafluorobutoxy)propanenitrile (CID 175462206) is 3-(1,1,2,2,3,3,4,4-octafluorobutoxy)propanenitrile.
What is the SMILES notation for 3-(1,1,2,2,3,3,4,4-octafluorobutoxy)propanenitrile?
The canonical SMILES for 3-(1,1,2,2,3,3,4,4-octafluorobutoxy)propanenitrile is N#CCCOC(F)(F)C(F)(F)C(F)(F)C(F)F.
What is the InChIKey of 3-(1,1,2,2,3,3,4,4-octafluorobutoxy)propanenitrile?
The InChIKey is KIQIIWSPVOVCIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5F8NO/c8-4(9)5(10,11)6(12,13)7(14,15)17-3-1-2-16/h4H,1,3H2.
What are the key properties of 3-(1,1,2,2,3,3,4,4-octafluorobutoxy)propanenitrile?
3-(1,1,2,2,3,3,4,4-octafluorobutoxy)propanenitrile has a molecular weight of 271.11 g/mol, XLogP of 3.05, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1,2,2,3,3,4,4-octafluorobutoxy)propanenitrile is sourced from PubChem (CID 175462206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).