1-bromo-2-fluoro-1-iodo-1-propan-2-yloxybutane

C7H13BrFIO — CID 88721950

IUPAC1-bromo-2-fluoro-1-iodo-1-propan-2-yloxybutane
SMILESCCC(F)C(Br)(I)OC(C)C
InChIInChI=1S/C7H13BrFIO/c1-4-6(9)7(8,10)11-5(2)3/h5-6H,4H2,1-3H3
InChIKeyVPYLEHRBVOLAED-UHFFFAOYSA-N
MW338.99 g/mol
LogP3.64
Rot. Bonds4

About 1-bromo-2-fluoro-1-iodo-1-propan-2-yloxybutane

1-bromo-2-fluoro-1-iodo-1-propan-2-yloxybutane (PubChem CID 88721950) has the molecular formula C7H13BrFIO and a molecular weight of 338.99 g/mol. Its IUPAC name is 1-bromo-2-fluoro-1-iodo-1-propan-2-yloxybutane.

Molecular Properties

Compound Name1-bromo-2-fluoro-1-iodo-1-propan-2-yloxybutane
PubChem CID88721950
Molecular FormulaC7H13BrFIO
Molecular Weight338.99 g/mol
Exact Mass337.92
IUPAC Name1-bromo-2-fluoro-1-iodo-1-propan-2-yloxybutane
SMILESCCC(F)C(Br)(I)OC(C)C
InChIInChI=1S/C7H13BrFIO/c1-4-6(9)7(8,10)11-5(2)3/h5-6H,4H2,1-3H3
InChIKeyVPYLEHRBVOLAED-UHFFFAOYSA-N
XLogP3.64
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.99
LogP ≤ 53.64
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 1-bromo-2-fluoro-1-iodo-1-propan-2-yloxybutane?
The IUPAC name of 1-bromo-2-fluoro-1-iodo-1-propan-2-yloxybutane (CID 88721950) is 1-bromo-2-fluoro-1-iodo-1-propan-2-yloxybutane.
What is the SMILES notation for 1-bromo-2-fluoro-1-iodo-1-propan-2-yloxybutane?
The canonical SMILES for 1-bromo-2-fluoro-1-iodo-1-propan-2-yloxybutane is CCC(F)C(Br)(I)OC(C)C.
What is the InChIKey of 1-bromo-2-fluoro-1-iodo-1-propan-2-yloxybutane?
The InChIKey is VPYLEHRBVOLAED-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13BrFIO/c1-4-6(9)7(8,10)11-5(2)3/h5-6H,4H2,1-3H3.
What are the key properties of 1-bromo-2-fluoro-1-iodo-1-propan-2-yloxybutane?
1-bromo-2-fluoro-1-iodo-1-propan-2-yloxybutane has a molecular weight of 338.99 g/mol, XLogP of 3.64, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-fluoro-1-iodo-1-propan-2-yloxybutane is sourced from PubChem (CID 88721950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).