5,5,6,6,7,7,8,8,8-nonafluoro-3-iodooctanenitrile

C8H5F9IN — CID 121234380

IUPAC5,5,6,6,7,7,8,8,8-nonafluoro-3-iodooctanenitrile
SMILESN#CCC(I)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H5F9IN/c9-5(10,3-4(18)1-2-19)6(11,12)7(13,14)8(15,16)17/h4H,1,3H2
InChIKeyAKXMVRXPTWBYIV-UHFFFAOYSA-N
MW413.02 g/mol
LogP4.56
Rot. Bonds5

About 5,5,6,6,7,7,8,8,8-nonafluoro-3-iodooctanenitrile

5,5,6,6,7,7,8,8,8-nonafluoro-3-iodooctanenitrile (PubChem CID 121234380) has the molecular formula C8H5F9IN and a molecular weight of 413.02 g/mol. Its IUPAC name is 5,5,6,6,7,7,8,8,8-nonafluoro-3-iodooctanenitrile.

Molecular Properties

Compound Name5,5,6,6,7,7,8,8,8-nonafluoro-3-iodooctanenitrile
PubChem CID121234380
Molecular FormulaC8H5F9IN
Molecular Weight413.02 g/mol
Exact Mass412.93
IUPAC Name5,5,6,6,7,7,8,8,8-nonafluoro-3-iodooctanenitrile
SMILESN#CCC(I)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H5F9IN/c9-5(10,3-4(18)1-2-19)6(11,12)7(13,14)8(15,16)17/h4H,1,3H2
InChIKeyAKXMVRXPTWBYIV-UHFFFAOYSA-N
XLogP4.56
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.02
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,5,6,6,7,7,8,8,8-nonafluoro-3-iodooctanenitrile?
The IUPAC name of 5,5,6,6,7,7,8,8,8-nonafluoro-3-iodooctanenitrile (CID 121234380) is 5,5,6,6,7,7,8,8,8-nonafluoro-3-iodooctanenitrile.
What is the SMILES notation for 5,5,6,6,7,7,8,8,8-nonafluoro-3-iodooctanenitrile?
The canonical SMILES for 5,5,6,6,7,7,8,8,8-nonafluoro-3-iodooctanenitrile is N#CCC(I)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 5,5,6,6,7,7,8,8,8-nonafluoro-3-iodooctanenitrile?
The InChIKey is AKXMVRXPTWBYIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F9IN/c9-5(10,3-4(18)1-2-19)6(11,12)7(13,14)8(15,16)17/h4H,1,3H2.
What are the key properties of 5,5,6,6,7,7,8,8,8-nonafluoro-3-iodooctanenitrile?
5,5,6,6,7,7,8,8,8-nonafluoro-3-iodooctanenitrile has a molecular weight of 413.02 g/mol, XLogP of 4.56, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,6,6,7,7,8,8,8-nonafluoro-3-iodooctanenitrile is sourced from PubChem (CID 121234380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).