2-(1-ethoxyethoxy)-1,1,1-trifluoro-4-iodobutane

C8H14F3IO2 — CID 581255

IUPAC2-(1-ethoxyethoxy)-1,1,1-trifluoro-4-iodobutane
SMILESCCOC(C)OC(CCI)C(F)(F)F
InChIInChI=1S/C8H14F3IO2/c1-3-13-6(2)14-7(4-5-12)8(9,10)11/h6-7H,3-5H2,1-2H3
InChIKeyMLQJTASDUGBDDS-UHFFFAOYSA-N
MW326.10 g/mol
LogP3.14
Rot. Bonds6

About 2-(1-ethoxyethoxy)-1,1,1-trifluoro-4-iodobutane

2-(1-ethoxyethoxy)-1,1,1-trifluoro-4-iodobutane (PubChem CID 581255) has the molecular formula C8H14F3IO2 and a molecular weight of 326.10 g/mol. Its IUPAC name is 2-(1-ethoxyethoxy)-1,1,1-trifluoro-4-iodobutane.

Molecular Properties

Compound Name2-(1-ethoxyethoxy)-1,1,1-trifluoro-4-iodobutane
PubChem CID581255
Molecular FormulaC8H14F3IO2
Molecular Weight326.10 g/mol
Exact Mass326.00
IUPAC Name2-(1-ethoxyethoxy)-1,1,1-trifluoro-4-iodobutane
SMILESCCOC(C)OC(CCI)C(F)(F)F
InChIInChI=1S/C8H14F3IO2/c1-3-13-6(2)14-7(4-5-12)8(9,10)11/h6-7H,3-5H2,1-2H3
InChIKeyMLQJTASDUGBDDS-UHFFFAOYSA-N
XLogP3.14
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.10
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-ethoxyethoxy)-1,1,1-trifluoro-4-iodobutane?
The IUPAC name of 2-(1-ethoxyethoxy)-1,1,1-trifluoro-4-iodobutane (CID 581255) is 2-(1-ethoxyethoxy)-1,1,1-trifluoro-4-iodobutane.
What is the SMILES notation for 2-(1-ethoxyethoxy)-1,1,1-trifluoro-4-iodobutane?
The canonical SMILES for 2-(1-ethoxyethoxy)-1,1,1-trifluoro-4-iodobutane is CCOC(C)OC(CCI)C(F)(F)F.
What is the InChIKey of 2-(1-ethoxyethoxy)-1,1,1-trifluoro-4-iodobutane?
The InChIKey is MLQJTASDUGBDDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14F3IO2/c1-3-13-6(2)14-7(4-5-12)8(9,10)11/h6-7H,3-5H2,1-2H3.
What are the key properties of 2-(1-ethoxyethoxy)-1,1,1-trifluoro-4-iodobutane?
2-(1-ethoxyethoxy)-1,1,1-trifluoro-4-iodobutane has a molecular weight of 326.10 g/mol, XLogP of 3.14, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethoxyethoxy)-1,1,1-trifluoro-4-iodobutane is sourced from PubChem (CID 581255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).