4-bromo-1,1,2-trifluoro-2-iodo-1-methoxybutane

C5H7BrF3IO — CID 10860941

IUPAC4-bromo-1,1,2-trifluoro-2-iodo-1-methoxybutane
SMILESCOC(F)(F)C(F)(I)CCBr
InChIInChI=1S/C5H7BrF3IO/c1-11-5(8,9)4(7,10)2-3-6/h2-3H2,1H3
InChIKeyOAXIKYUEUVWQHK-UHFFFAOYSA-N
MW346.91 g/mol
LogP3.11
Rot. Bonds4

About 4-bromo-1,1,2-trifluoro-2-iodo-1-methoxybutane

4-bromo-1,1,2-trifluoro-2-iodo-1-methoxybutane (PubChem CID 10860941) has the molecular formula C5H7BrF3IO and a molecular weight of 346.91 g/mol. Its IUPAC name is 4-bromo-1,1,2-trifluoro-2-iodo-1-methoxybutane.

Molecular Properties

Compound Name4-bromo-1,1,2-trifluoro-2-iodo-1-methoxybutane
PubChem CID10860941
Molecular FormulaC5H7BrF3IO
Molecular Weight346.91 g/mol
Exact Mass345.87
IUPAC Name4-bromo-1,1,2-trifluoro-2-iodo-1-methoxybutane
SMILESCOC(F)(F)C(F)(I)CCBr
InChIInChI=1S/C5H7BrF3IO/c1-11-5(8,9)4(7,10)2-3-6/h2-3H2,1H3
InChIKeyOAXIKYUEUVWQHK-UHFFFAOYSA-N
XLogP3.11
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.91
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-bromo-1,1,2-trifluoro-2-iodo-1-methoxybutane?
The IUPAC name of 4-bromo-1,1,2-trifluoro-2-iodo-1-methoxybutane (CID 10860941) is 4-bromo-1,1,2-trifluoro-2-iodo-1-methoxybutane.
What is the SMILES notation for 4-bromo-1,1,2-trifluoro-2-iodo-1-methoxybutane?
The canonical SMILES for 4-bromo-1,1,2-trifluoro-2-iodo-1-methoxybutane is COC(F)(F)C(F)(I)CCBr.
What is the InChIKey of 4-bromo-1,1,2-trifluoro-2-iodo-1-methoxybutane?
The InChIKey is OAXIKYUEUVWQHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7BrF3IO/c1-11-5(8,9)4(7,10)2-3-6/h2-3H2,1H3.
What are the key properties of 4-bromo-1,1,2-trifluoro-2-iodo-1-methoxybutane?
4-bromo-1,1,2-trifluoro-2-iodo-1-methoxybutane has a molecular weight of 346.91 g/mol, XLogP of 3.11, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1,1,2-trifluoro-2-iodo-1-methoxybutane is sourced from PubChem (CID 10860941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).