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

C9H12F7I — CID 44717276

IUPAC1,1,1,2-tetrafluoro-4-iodo-2-(trifluoromethyl)octane
SMILESCCCCC(I)CC(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H12F7I/c1-2-3-4-6(17)5-7(10,8(11,12)13)9(14,15)16/h6H,2-5H2,1H3
InChIKeyIJWSNNHYHDWJKB-UHFFFAOYSA-N
MW380.09 g/mol
LogP5.20
Rot. Bonds5

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

1,1,1,2-tetrafluoro-4-iodo-2-(trifluoromethyl)octane (PubChem CID 44717276) has the molecular formula C9H12F7I and a molecular weight of 380.09 g/mol. Its IUPAC name is 1,1,1,2-tetrafluoro-4-iodo-2-(trifluoromethyl)octane.

Molecular Properties

Compound Name1,1,1,2-tetrafluoro-4-iodo-2-(trifluoromethyl)octane
PubChem CID44717276
Molecular FormulaC9H12F7I
Molecular Weight380.09 g/mol
Exact Mass379.99
IUPAC Name1,1,1,2-tetrafluoro-4-iodo-2-(trifluoromethyl)octane
SMILESCCCCC(I)CC(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H12F7I/c1-2-3-4-6(17)5-7(10,8(11,12)13)9(14,15)16/h6H,2-5H2,1H3
InChIKeyIJWSNNHYHDWJKB-UHFFFAOYSA-N
XLogP5.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.09
LogP ≤ 55.20
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)octane?
The IUPAC name of 1,1,1,2-tetrafluoro-4-iodo-2-(trifluoromethyl)octane (CID 44717276) is 1,1,1,2-tetrafluoro-4-iodo-2-(trifluoromethyl)octane.
What is the SMILES notation for 1,1,1,2-tetrafluoro-4-iodo-2-(trifluoromethyl)octane?
The canonical SMILES for 1,1,1,2-tetrafluoro-4-iodo-2-(trifluoromethyl)octane is CCCCC(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)octane?
The InChIKey is IJWSNNHYHDWJKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F7I/c1-2-3-4-6(17)5-7(10,8(11,12)13)9(14,15)16/h6H,2-5H2,1H3.
What are the key properties of 1,1,1,2-tetrafluoro-4-iodo-2-(trifluoromethyl)octane?
1,1,1,2-tetrafluoro-4-iodo-2-(trifluoromethyl)octane has a molecular weight of 380.09 g/mol, XLogP of 5.20, 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-tetrafluoro-4-iodo-2-(trifluoromethyl)octane is sourced from PubChem (CID 44717276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).