4,4,5,5,6,6,7,7,7-nonafluoro-2-iodo-3-methylheptanenitrile

C8H5F9IN — CID 162535901

IUPAC4,4,5,5,6,6,7,7,7-nonafluoro-2-iodo-3-methylheptanenitrile
SMILESCC(C(I)C#N)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H5F9IN/c1-3(4(18)2-19)5(9,10)6(11,12)7(13,14)8(15,16)17/h3-4H,1H3
InChIKeyCSBOGRXCVWRJNS-UHFFFAOYSA-N
MW413.02 g/mol
LogP4.42
Rot. Bonds4

About 4,4,5,5,6,6,7,7,7-nonafluoro-2-iodo-3-methylheptanenitrile

4,4,5,5,6,6,7,7,7-nonafluoro-2-iodo-3-methylheptanenitrile (PubChem CID 162535901) has the molecular formula C8H5F9IN and a molecular weight of 413.02 g/mol. Its IUPAC name is 4,4,5,5,6,6,7,7,7-nonafluoro-2-iodo-3-methylheptanenitrile.

Molecular Properties

Compound Name4,4,5,5,6,6,7,7,7-nonafluoro-2-iodo-3-methylheptanenitrile
PubChem CID162535901
Molecular FormulaC8H5F9IN
Molecular Weight413.02 g/mol
Exact Mass412.93
IUPAC Name4,4,5,5,6,6,7,7,7-nonafluoro-2-iodo-3-methylheptanenitrile
SMILESCC(C(I)C#N)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H5F9IN/c1-3(4(18)2-19)5(9,10)6(11,12)7(13,14)8(15,16)17/h3-4H,1H3
InChIKeyCSBOGRXCVWRJNS-UHFFFAOYSA-N
XLogP4.42
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.02
LogP ≤ 54.42
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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Related Compounds

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1,1,1,2,2-pentafluoro-4-iodo-3-methylpentane
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6-chloro-1,1,1,2,2,3,3,4,4-nonafluoro-5-iodohexane
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8-ethenyl-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-7,10-dimethylundecane
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3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecan-2-yl-di(propan-2-yl)silane
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1,1,1,2,2,3-hexafluoro-6-methylheptan-3-amine
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(8R)-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-iodononane
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Frequently Asked Questions

What is the IUPAC name of 4,4,5,5,6,6,7,7,7-nonafluoro-2-iodo-3-methylheptanenitrile?
The IUPAC name of 4,4,5,5,6,6,7,7,7-nonafluoro-2-iodo-3-methylheptanenitrile (CID 162535901) is 4,4,5,5,6,6,7,7,7-nonafluoro-2-iodo-3-methylheptanenitrile.
What is the SMILES notation for 4,4,5,5,6,6,7,7,7-nonafluoro-2-iodo-3-methylheptanenitrile?
The canonical SMILES for 4,4,5,5,6,6,7,7,7-nonafluoro-2-iodo-3-methylheptanenitrile is CC(C(I)C#N)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 4,4,5,5,6,6,7,7,7-nonafluoro-2-iodo-3-methylheptanenitrile?
The InChIKey is CSBOGRXCVWRJNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F9IN/c1-3(4(18)2-19)5(9,10)6(11,12)7(13,14)8(15,16)17/h3-4H,1H3.
What are the key properties of 4,4,5,5,6,6,7,7,7-nonafluoro-2-iodo-3-methylheptanenitrile?
4,4,5,5,6,6,7,7,7-nonafluoro-2-iodo-3-methylheptanenitrile has a molecular weight of 413.02 g/mol, XLogP of 4.42, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5,6,6,7,7,7-nonafluoro-2-iodo-3-methylheptanenitrile is sourced from PubChem (CID 162535901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).