1-(2-bromo-1-butan-2-yloxyethyl)-4-chlorobenzene

C12H16BrClO — CID 30612

IUPAC1-(2-bromo-1-butan-2-yloxyethyl)-4-chlorobenzene
SMILESCCC(C)OC(CBr)c1ccc(Cl)cc1
InChIInChI=1S/C12H16BrClO/c1-3-9(2)15-12(8-13)10-4-6-11(14)7-5-10/h4-7,9,12H,3,8H2,1-2H3
InChIKeyUTCJQORVQSCRJO-UHFFFAOYSA-N
MW291.62 g/mol
LogP4.59
Rot. Bonds5

About 1-(2-bromo-1-butan-2-yloxyethyl)-4-chlorobenzene

1-(2-bromo-1-butan-2-yloxyethyl)-4-chlorobenzene (PubChem CID 30612) 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)-4-chlorobenzene.

Molecular Properties

Compound Name1-(2-bromo-1-butan-2-yloxyethyl)-4-chlorobenzene
PubChem CID30612
Molecular FormulaC12H16BrClO
Molecular Weight291.62 g/mol
Exact Mass290.01
IUPAC Name1-(2-bromo-1-butan-2-yloxyethyl)-4-chlorobenzene
SMILESCCC(C)OC(CBr)c1ccc(Cl)cc1
InChIInChI=1S/C12H16BrClO/c1-3-9(2)15-12(8-13)10-4-6-11(14)7-5-10/h4-7,9,12H,3,8H2,1-2H3
InChIKeyUTCJQORVQSCRJO-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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Related Compounds

1-[2-bromo-1-(1-phenylethoxy)ethyl]-4-chlorobenzene
CID 62106906
1-(2-bromo-1-ethoxyethyl)-4-chlorobenzene
CID 62113195
1-butan-2-yl-4-chlorobenzene;ethane
CID 91162250
1-(2-bromo-1-octoxyethyl)-4-chlorobenzene
CID 63474414
1-[2-bromo-1-(1-ethoxypropan-2-yloxy)ethyl]-4-fluorobenzene
CID 103490073
2-(4-chlorophenyl)-2-(1-ethoxypropan-2-yloxy)ethanamine
CID 103486931
1-[2-bromo-1-[2-bromo-1-(4-methylphenyl)ethoxy]ethyl]-4-methylbenzene
CID 71492886
1-(2-bromo-1-propan-2-yloxyethyl)-4-methylbenzene
CID 62113839
1-butan-2-yloxy-4-chlorobenzene
CID 14121698
N-[2-(4-chlorophenyl)-2-pentan-2-yloxyethyl]-2-methylpropan-2-amine
CID 102984751
1-[2-bromo-1-(cyclopropylmethoxy)ethyl]-4-chlorobenzene
CID 62113858
1-[2-bromo-1-(1,1,1-trifluoropropan-2-yloxy)ethyl]-4-methylbenzene
CID 66276376

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-1-butan-2-yloxyethyl)-4-chlorobenzene?
The IUPAC name of 1-(2-bromo-1-butan-2-yloxyethyl)-4-chlorobenzene (CID 30612) is 1-(2-bromo-1-butan-2-yloxyethyl)-4-chlorobenzene.
What is the SMILES notation for 1-(2-bromo-1-butan-2-yloxyethyl)-4-chlorobenzene?
The canonical SMILES for 1-(2-bromo-1-butan-2-yloxyethyl)-4-chlorobenzene is CCC(C)OC(CBr)c1ccc(Cl)cc1.
What is the InChIKey of 1-(2-bromo-1-butan-2-yloxyethyl)-4-chlorobenzene?
The InChIKey is UTCJQORVQSCRJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrClO/c1-3-9(2)15-12(8-13)10-4-6-11(14)7-5-10/h4-7,9,12H,3,8H2,1-2H3.
What are the key properties of 1-(2-bromo-1-butan-2-yloxyethyl)-4-chlorobenzene?
1-(2-bromo-1-butan-2-yloxyethyl)-4-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)-4-chlorobenzene is sourced from PubChem (CID 30612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).