1-[2-(5-bromopentoxy)ethyl]-4-fluorobenzene

C13H18BrFO — CID 19798030

IUPAC1-[2-(5-bromopentoxy)ethyl]-4-fluorobenzene
SMILESFc1ccc(CCOCCCCCBr)cc1
InChIInChI=1S/C13H18BrFO/c14-9-2-1-3-10-16-11-8-12-4-6-13(15)7-5-12/h4-7H,1-3,8-11H2
InChIKeyMCJWURQFFCVWSU-UHFFFAOYSA-N
MW289.19 g/mol
LogP3.95
Rot. Bonds8

About 1-[2-(5-bromopentoxy)ethyl]-4-fluorobenzene

1-[2-(5-bromopentoxy)ethyl]-4-fluorobenzene (PubChem CID 19798030) has the molecular formula C13H18BrFO and a molecular weight of 289.19 g/mol. Its IUPAC name is 1-[2-(5-bromopentoxy)ethyl]-4-fluorobenzene.

Molecular Properties

Compound Name1-[2-(5-bromopentoxy)ethyl]-4-fluorobenzene
PubChem CID19798030
Molecular FormulaC13H18BrFO
Molecular Weight289.19 g/mol
Exact Mass288.05
IUPAC Name1-[2-(5-bromopentoxy)ethyl]-4-fluorobenzene
SMILESFc1ccc(CCOCCCCCBr)cc1
InChIInChI=1S/C13H18BrFO/c14-9-2-1-3-10-16-11-8-12-4-6-13(15)7-5-12/h4-7H,1-3,8-11H2
InChIKeyMCJWURQFFCVWSU-UHFFFAOYSA-N
XLogP3.95
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.19
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-bromopentoxy)ethyl]-4-fluorobenzene?
The IUPAC name of 1-[2-(5-bromopentoxy)ethyl]-4-fluorobenzene (CID 19798030) is 1-[2-(5-bromopentoxy)ethyl]-4-fluorobenzene.
What is the SMILES notation for 1-[2-(5-bromopentoxy)ethyl]-4-fluorobenzene?
The canonical SMILES for 1-[2-(5-bromopentoxy)ethyl]-4-fluorobenzene is Fc1ccc(CCOCCCCCBr)cc1.
What is the InChIKey of 1-[2-(5-bromopentoxy)ethyl]-4-fluorobenzene?
The InChIKey is MCJWURQFFCVWSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrFO/c14-9-2-1-3-10-16-11-8-12-4-6-13(15)7-5-12/h4-7H,1-3,8-11H2.
What are the key properties of 1-[2-(5-bromopentoxy)ethyl]-4-fluorobenzene?
1-[2-(5-bromopentoxy)ethyl]-4-fluorobenzene has a molecular weight of 289.19 g/mol, XLogP of 3.95, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-bromopentoxy)ethyl]-4-fluorobenzene is sourced from PubChem (CID 19798030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).