1-(2-bromo-1-butan-2-yloxyethyl)-3-chlorobenzene

C12H16BrClO — CID 30563

IUPAC1-(2-bromo-1-butan-2-yloxyethyl)-3-chlorobenzene
SMILESCCC(C)OC(CBr)c1cccc(Cl)c1
InChIInChI=1S/C12H16BrClO/c1-3-9(2)15-12(8-13)10-5-4-6-11(14)7-10/h4-7,9,12H,3,8H2,1-2H3
InChIKeyKMKOFKBXRUWRID-UHFFFAOYSA-N
MW291.62 g/mol
LogP4.59
Rot. Bonds5

About 1-(2-bromo-1-butan-2-yloxyethyl)-3-chlorobenzene

1-(2-bromo-1-butan-2-yloxyethyl)-3-chlorobenzene (PubChem CID 30563) has the molecular formula C12H16BrClO and a molecular weight of 291.62 g/mol. Its IUPAC name is 1-(2-bromo-1-butan-2-yloxyethyl)-3-chlorobenzene.

Molecular Properties

Compound Name1-(2-bromo-1-butan-2-yloxyethyl)-3-chlorobenzene
PubChem CID30563
Molecular FormulaC12H16BrClO
Molecular Weight291.62 g/mol
Exact Mass290.01
IUPAC Name1-(2-bromo-1-butan-2-yloxyethyl)-3-chlorobenzene
SMILESCCC(C)OC(CBr)c1cccc(Cl)c1
InChIInChI=1S/C12H16BrClO/c1-3-9(2)15-12(8-13)10-5-4-6-11(14)7-10/h4-7,9,12H,3,8H2,1-2H3
InChIKeyKMKOFKBXRUWRID-UHFFFAOYSA-N
XLogP4.59
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.62
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-1-butan-2-yloxyethyl)-3-chlorobenzene?
The IUPAC name of 1-(2-bromo-1-butan-2-yloxyethyl)-3-chlorobenzene (CID 30563) is 1-(2-bromo-1-butan-2-yloxyethyl)-3-chlorobenzene.
What is the SMILES notation for 1-(2-bromo-1-butan-2-yloxyethyl)-3-chlorobenzene?
The canonical SMILES for 1-(2-bromo-1-butan-2-yloxyethyl)-3-chlorobenzene is CCC(C)OC(CBr)c1cccc(Cl)c1.
What is the InChIKey of 1-(2-bromo-1-butan-2-yloxyethyl)-3-chlorobenzene?
The InChIKey is KMKOFKBXRUWRID-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrClO/c1-3-9(2)15-12(8-13)10-5-4-6-11(14)7-10/h4-7,9,12H,3,8H2,1-2H3.
What are the key properties of 1-(2-bromo-1-butan-2-yloxyethyl)-3-chlorobenzene?
1-(2-bromo-1-butan-2-yloxyethyl)-3-chlorobenzene has a molecular weight of 291.62 g/mol, XLogP of 4.59, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-1-butan-2-yloxyethyl)-3-chlorobenzene is sourced from PubChem (CID 30563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).