1,1,1,2-tetrafluoro-4-iodo-2-(trifluoromethyl)hexane

C7H8F7I — CID 2760571

IUPAC1,1,1,2-tetrafluoro-4-iodo-2-(trifluoromethyl)hexane
SMILESCCC(I)CC(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C7H8F7I/c1-2-4(15)3-5(8,6(9,10)11)7(12,13)14/h4H,2-3H2,1H3
InChIKeyNTSRCUPQQLEWOP-UHFFFAOYSA-N
MW352.03 g/mol
LogP4.42
Rot. Bonds3

About 1,1,1,2-tetrafluoro-4-iodo-2-(trifluoromethyl)hexane

1,1,1,2-tetrafluoro-4-iodo-2-(trifluoromethyl)hexane (PubChem CID 2760571) has the molecular formula C7H8F7I and a molecular weight of 352.03 g/mol. Its IUPAC name is 1,1,1,2-tetrafluoro-4-iodo-2-(trifluoromethyl)hexane.

Molecular Properties

Compound Name1,1,1,2-tetrafluoro-4-iodo-2-(trifluoromethyl)hexane
PubChem CID2760571
Molecular FormulaC7H8F7I
Molecular Weight352.03 g/mol
Exact Mass351.96
IUPAC Name1,1,1,2-tetrafluoro-4-iodo-2-(trifluoromethyl)hexane
SMILESCCC(I)CC(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C7H8F7I/c1-2-4(15)3-5(8,6(9,10)11)7(12,13)14/h4H,2-3H2,1H3
InChIKeyNTSRCUPQQLEWOP-UHFFFAOYSA-N
XLogP4.42
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.03
LogP ≤ 54.42
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-tetrafluoro-4-iodo-2-(trifluoromethyl)hexane?
The IUPAC name of 1,1,1,2-tetrafluoro-4-iodo-2-(trifluoromethyl)hexane (CID 2760571) is 1,1,1,2-tetrafluoro-4-iodo-2-(trifluoromethyl)hexane.
What is the SMILES notation for 1,1,1,2-tetrafluoro-4-iodo-2-(trifluoromethyl)hexane?
The canonical SMILES for 1,1,1,2-tetrafluoro-4-iodo-2-(trifluoromethyl)hexane is CCC(I)CC(F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1,2-tetrafluoro-4-iodo-2-(trifluoromethyl)hexane?
The InChIKey is NTSRCUPQQLEWOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F7I/c1-2-4(15)3-5(8,6(9,10)11)7(12,13)14/h4H,2-3H2,1H3.
What are the key properties of 1,1,1,2-tetrafluoro-4-iodo-2-(trifluoromethyl)hexane?
1,1,1,2-tetrafluoro-4-iodo-2-(trifluoromethyl)hexane has a molecular weight of 352.03 g/mol, XLogP of 4.42, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,2-tetrafluoro-4-iodo-2-(trifluoromethyl)hexane is sourced from PubChem (CID 2760571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).