1,1,1,2,2,3,3,4,4-nonafluoro-6-iodo-7,7-dimethyloctane

C10H12F9I — CID 138396281

IUPAC1,1,1,2,2,3,3,4,4-nonafluoro-6-iodo-7,7-dimethyloctane
SMILESCC(C)(C)C(I)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H12F9I/c1-6(2,3)5(20)4-7(11,12)8(13,14)9(15,16)10(17,18)19/h5H,4H2,1-3H3
InChIKeyRZXNATDVPGMVHV-UHFFFAOYSA-N
MW430.09 g/mol
LogP5.69
Rot. Bonds4

About 1,1,1,2,2,3,3,4,4-nonafluoro-6-iodo-7,7-dimethyloctane

1,1,1,2,2,3,3,4,4-nonafluoro-6-iodo-7,7-dimethyloctane (PubChem CID 138396281) has the molecular formula C10H12F9I and a molecular weight of 430.09 g/mol. Its IUPAC name is 1,1,1,2,2,3,3,4,4-nonafluoro-6-iodo-7,7-dimethyloctane.

Molecular Properties

Compound Name1,1,1,2,2,3,3,4,4-nonafluoro-6-iodo-7,7-dimethyloctane
PubChem CID138396281
Molecular FormulaC10H12F9I
Molecular Weight430.09 g/mol
Exact Mass429.98
IUPAC Name1,1,1,2,2,3,3,4,4-nonafluoro-6-iodo-7,7-dimethyloctane
SMILESCC(C)(C)C(I)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H12F9I/c1-6(2,3)5(20)4-7(11,12)8(13,14)9(15,16)10(17,18)19/h5H,4H2,1-3H3
InChIKeyRZXNATDVPGMVHV-UHFFFAOYSA-N
XLogP5.69
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.09
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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

1,1,1,2,3,3,4,4,5,5,6,6-Dodecafluoro-8-iodo-2-(trifluoromethyl)octane
CID 2776236
1,1,1,2,2,3,3-Heptafluoro-6-iodo-4,4-bis(trifluoromethyl)decane
CID 14270442
2-(Perfluoro-7-methyloctyl)ethyl iodide
CID 2776209
1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-Icosafluoro-12-iodo-2-(trifluoromethyl)dodecane
CID 2776214
1,1,1,2-Tetrafluoro-4-iodo-2-(trifluoromethyl)octane
CID 44717276
1,1,1,2-Tetrafluoro-4-iodo-2-(trifluoromethyl)nonane
CID 53413232
1,1,1,2-Tetrafluoro-4-iodo-2-(trifluoromethyl)decane
CID 14417679
1,1,1,2,2,3,3,7,8,8,8-Undecafluoro-5-iodo-4,4,7-tris(trifluoromethyl)octane
CID 134937084
5-Iodo-1,1,1,2,2,3-hexafluoro-3-(trifluoromethyl)nonane
CID 2775062
6-Ethyl-1,1,1,2,2,3,3,4,4-nonafluoro-6-iododecane
CID 13680168
1,1,1,2,2,3,3,4,4-Nonafluoro-6-iodo-6-methyloctane
CID 14026612
1,1,1,2,2,3,3,4,4,5,5,6,6-Tridecafluoro-8-iodo-8-methyldecane
CID 14026613

Frequently Asked Questions

What is the IUPAC name of 1,1,1,2,2,3,3,4,4-nonafluoro-6-iodo-7,7-dimethyloctane?
The IUPAC name of 1,1,1,2,2,3,3,4,4-nonafluoro-6-iodo-7,7-dimethyloctane (CID 138396281) is 1,1,1,2,2,3,3,4,4-nonafluoro-6-iodo-7,7-dimethyloctane.
What is the SMILES notation for 1,1,1,2,2,3,3,4,4-nonafluoro-6-iodo-7,7-dimethyloctane?
The canonical SMILES for 1,1,1,2,2,3,3,4,4-nonafluoro-6-iodo-7,7-dimethyloctane is CC(C)(C)C(I)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1,1,1,2,2,3,3,4,4-nonafluoro-6-iodo-7,7-dimethyloctane?
The InChIKey is RZXNATDVPGMVHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F9I/c1-6(2,3)5(20)4-7(11,12)8(13,14)9(15,16)10(17,18)19/h5H,4H2,1-3H3.
What are the key properties of 1,1,1,2,2,3,3,4,4-nonafluoro-6-iodo-7,7-dimethyloctane?
1,1,1,2,2,3,3,4,4-nonafluoro-6-iodo-7,7-dimethyloctane has a molecular weight of 430.09 g/mol, XLogP of 5.69, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,2,2,3,3,4,4-nonafluoro-6-iodo-7,7-dimethyloctane is sourced from PubChem (CID 138396281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).