1,1,1,2,6,6,6-heptafluoro-4-(2-fluoro-2-iodoethyl)-2-methyl-5-(trifluoromethyl)hexane

C10H10F11I — CID 88590922

IUPAC1,1,1,2,6,6,6-heptafluoro-4-(2-fluoro-2-iodoethyl)-2-methyl-5-(trifluoromethyl)hexane
SMILESCC(F)(CC(CC(F)I)C(C(F)(F)F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H10F11I/c1-7(12,10(19,20)21)3-4(2-5(11)22)6(8(13,14)15)9(16,17)18/h4-6H,2-3H2,1H3
InChIKeySCNXULAHDVNKLX-UHFFFAOYSA-N
MW466.07 g/mol
LogP6.14
Rot. Bonds5

About 1,1,1,2,6,6,6-heptafluoro-4-(2-fluoro-2-iodoethyl)-2-methyl-5-(trifluoromethyl)hexane

1,1,1,2,6,6,6-heptafluoro-4-(2-fluoro-2-iodoethyl)-2-methyl-5-(trifluoromethyl)hexane (PubChem CID 88590922) has the molecular formula C10H10F11I and a molecular weight of 466.07 g/mol. Its IUPAC name is 1,1,1,2,6,6,6-heptafluoro-4-(2-fluoro-2-iodoethyl)-2-methyl-5-(trifluoromethyl)hexane.

Molecular Properties

Compound Name1,1,1,2,6,6,6-heptafluoro-4-(2-fluoro-2-iodoethyl)-2-methyl-5-(trifluoromethyl)hexane
PubChem CID88590922
Molecular FormulaC10H10F11I
Molecular Weight466.07 g/mol
Exact Mass465.97
IUPAC Name1,1,1,2,6,6,6-heptafluoro-4-(2-fluoro-2-iodoethyl)-2-methyl-5-(trifluoromethyl)hexane
SMILESCC(F)(CC(CC(F)I)C(C(F)(F)F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H10F11I/c1-7(12,10(19,20)21)3-4(2-5(11)22)6(8(13,14)15)9(16,17)18/h4-6H,2-3H2,1H3
InChIKeySCNXULAHDVNKLX-UHFFFAOYSA-N
XLogP6.14
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.07
LogP ≤ 56.14
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'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,2,6,6,6-heptafluoro-4-(2-fluoro-2-iodoethyl)-2-methyl-5-(trifluoromethyl)hexane?
The IUPAC name of 1,1,1,2,6,6,6-heptafluoro-4-(2-fluoro-2-iodoethyl)-2-methyl-5-(trifluoromethyl)hexane (CID 88590922) is 1,1,1,2,6,6,6-heptafluoro-4-(2-fluoro-2-iodoethyl)-2-methyl-5-(trifluoromethyl)hexane.
What is the SMILES notation for 1,1,1,2,6,6,6-heptafluoro-4-(2-fluoro-2-iodoethyl)-2-methyl-5-(trifluoromethyl)hexane?
The canonical SMILES for 1,1,1,2,6,6,6-heptafluoro-4-(2-fluoro-2-iodoethyl)-2-methyl-5-(trifluoromethyl)hexane is CC(F)(CC(CC(F)I)C(C(F)(F)F)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1,2,6,6,6-heptafluoro-4-(2-fluoro-2-iodoethyl)-2-methyl-5-(trifluoromethyl)hexane?
The InChIKey is SCNXULAHDVNKLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F11I/c1-7(12,10(19,20)21)3-4(2-5(11)22)6(8(13,14)15)9(16,17)18/h4-6H,2-3H2,1H3.
What are the key properties of 1,1,1,2,6,6,6-heptafluoro-4-(2-fluoro-2-iodoethyl)-2-methyl-5-(trifluoromethyl)hexane?
1,1,1,2,6,6,6-heptafluoro-4-(2-fluoro-2-iodoethyl)-2-methyl-5-(trifluoromethyl)hexane has a molecular weight of 466.07 g/mol, XLogP of 6.14, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,2,6,6,6-heptafluoro-4-(2-fluoro-2-iodoethyl)-2-methyl-5-(trifluoromethyl)hexane is sourced from PubChem (CID 88590922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).