[2-bromo-1-(4-butylphenyl)ethyl] formate

C13H17BrO2 — CID 138981855

IUPAC[2-bromo-1-(4-butylphenyl)ethyl] formate
SMILESCCCCc1ccc(C(CBr)OC=O)cc1
InChIInChI=1S/C13H17BrO2/c1-2-3-4-11-5-7-12(8-6-11)13(9-14)16-10-15/h5-8,10,13H,2-4,9H2,1H3
InChIKeyZIHPJCCVHJSSJW-UHFFFAOYSA-N
MW285.18 g/mol
LogP3.64
Rot. Bonds7

About [2-bromo-1-(4-butylphenyl)ethyl] formate

[2-bromo-1-(4-butylphenyl)ethyl] formate (PubChem CID 138981855) has the molecular formula C13H17BrO2 and a molecular weight of 285.18 g/mol. Its IUPAC name is [2-bromo-1-(4-butylphenyl)ethyl] formate.

Molecular Properties

Compound Name[2-bromo-1-(4-butylphenyl)ethyl] formate
PubChem CID138981855
Molecular FormulaC13H17BrO2
Molecular Weight285.18 g/mol
Exact Mass284.04
IUPAC Name[2-bromo-1-(4-butylphenyl)ethyl] formate
SMILESCCCCc1ccc(C(CBr)OC=O)cc1
InChIInChI=1S/C13H17BrO2/c1-2-3-4-11-5-7-12(8-6-11)13(9-14)16-10-15/h5-8,10,13H,2-4,9H2,1H3
InChIKeyZIHPJCCVHJSSJW-UHFFFAOYSA-N
XLogP3.64
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.18
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-bromo-1-(4-butylphenyl)ethyl] formate?
The IUPAC name of [2-bromo-1-(4-butylphenyl)ethyl] formate (CID 138981855) is [2-bromo-1-(4-butylphenyl)ethyl] formate.
What is the SMILES notation for [2-bromo-1-(4-butylphenyl)ethyl] formate?
The canonical SMILES for [2-bromo-1-(4-butylphenyl)ethyl] formate is CCCCc1ccc(C(CBr)OC=O)cc1.
What is the InChIKey of [2-bromo-1-(4-butylphenyl)ethyl] formate?
The InChIKey is ZIHPJCCVHJSSJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO2/c1-2-3-4-11-5-7-12(8-6-11)13(9-14)16-10-15/h5-8,10,13H,2-4,9H2,1H3.
What are the key properties of [2-bromo-1-(4-butylphenyl)ethyl] formate?
[2-bromo-1-(4-butylphenyl)ethyl] formate has a molecular weight of 285.18 g/mol, XLogP of 3.64, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-1-(4-butylphenyl)ethyl] formate is sourced from PubChem (CID 138981855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).