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

C10H9F12I — CID 88590923

IUPAC4-(2,2-difluoro-2-iodoethyl)-1,1,1,2,6,6,6-heptafluoro-2-methyl-5-(trifluoromethyl)hexane
SMILESCC(F)(CC(CC(F)(F)I)C(C(F)(F)F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H9F12I/c1-6(11,10(20,21)22)2-4(3-7(12,13)23)5(8(14,15)16)9(17,18)19/h4-5H,2-3H2,1H3
InChIKeyOLWMMGJCARKCAY-UHFFFAOYSA-N
MW484.06 g/mol
LogP6.44
Rot. Bonds5

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

4-(2,2-difluoro-2-iodoethyl)-1,1,1,2,6,6,6-heptafluoro-2-methyl-5-(trifluoromethyl)hexane (PubChem CID 88590923) has the molecular formula C10H9F12I and a molecular weight of 484.06 g/mol. Its IUPAC name is 4-(2,2-difluoro-2-iodoethyl)-1,1,1,2,6,6,6-heptafluoro-2-methyl-5-(trifluoromethyl)hexane.

Molecular Properties

Compound Name4-(2,2-difluoro-2-iodoethyl)-1,1,1,2,6,6,6-heptafluoro-2-methyl-5-(trifluoromethyl)hexane
PubChem CID88590923
Molecular FormulaC10H9F12I
Molecular Weight484.06 g/mol
Exact Mass483.96
IUPAC Name4-(2,2-difluoro-2-iodoethyl)-1,1,1,2,6,6,6-heptafluoro-2-methyl-5-(trifluoromethyl)hexane
SMILESCC(F)(CC(CC(F)(F)I)C(C(F)(F)F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H9F12I/c1-6(11,10(20,21)22)2-4(3-7(12,13)23)5(8(14,15)16)9(17,18)19/h4-5H,2-3H2,1H3
InChIKeyOLWMMGJCARKCAY-UHFFFAOYSA-N
XLogP6.44
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.06
LogP ≤ 56.44
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 4-(2,2-difluoro-2-iodoethyl)-1,1,1,2,6,6,6-heptafluoro-2-methyl-5-(trifluoromethyl)hexane?
The IUPAC name of 4-(2,2-difluoro-2-iodoethyl)-1,1,1,2,6,6,6-heptafluoro-2-methyl-5-(trifluoromethyl)hexane (CID 88590923) is 4-(2,2-difluoro-2-iodoethyl)-1,1,1,2,6,6,6-heptafluoro-2-methyl-5-(trifluoromethyl)hexane.
What is the SMILES notation for 4-(2,2-difluoro-2-iodoethyl)-1,1,1,2,6,6,6-heptafluoro-2-methyl-5-(trifluoromethyl)hexane?
The canonical SMILES for 4-(2,2-difluoro-2-iodoethyl)-1,1,1,2,6,6,6-heptafluoro-2-methyl-5-(trifluoromethyl)hexane is CC(F)(CC(CC(F)(F)I)C(C(F)(F)F)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 4-(2,2-difluoro-2-iodoethyl)-1,1,1,2,6,6,6-heptafluoro-2-methyl-5-(trifluoromethyl)hexane?
The InChIKey is OLWMMGJCARKCAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F12I/c1-6(11,10(20,21)22)2-4(3-7(12,13)23)5(8(14,15)16)9(17,18)19/h4-5H,2-3H2,1H3.
What are the key properties of 4-(2,2-difluoro-2-iodoethyl)-1,1,1,2,6,6,6-heptafluoro-2-methyl-5-(trifluoromethyl)hexane?
4-(2,2-difluoro-2-iodoethyl)-1,1,1,2,6,6,6-heptafluoro-2-methyl-5-(trifluoromethyl)hexane has a molecular weight of 484.06 g/mol, XLogP of 6.44, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-difluoro-2-iodoethyl)-1,1,1,2,6,6,6-heptafluoro-2-methyl-5-(trifluoromethyl)hexane is sourced from PubChem (CID 88590923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).