1-[2-(4-bromobutoxy)ethyl]-4-fluorobenzene

C12H16BrFO — CID 18623176

IUPAC1-[2-(4-bromobutoxy)ethyl]-4-fluorobenzene
SMILESFc1ccc(CCOCCCCBr)cc1
InChIInChI=1S/C12H16BrFO/c13-8-1-2-9-15-10-7-11-3-5-12(14)6-4-11/h3-6H,1-2,7-10H2
InChIKeyNQLOENYCVPUSEQ-UHFFFAOYSA-N
MW275.16 g/mol
LogP3.56
Rot. Bonds7

About 1-[2-(4-bromobutoxy)ethyl]-4-fluorobenzene

1-[2-(4-bromobutoxy)ethyl]-4-fluorobenzene (PubChem CID 18623176) has the molecular formula C12H16BrFO and a molecular weight of 275.16 g/mol. Its IUPAC name is 1-[2-(4-bromobutoxy)ethyl]-4-fluorobenzene.

Molecular Properties

Compound Name1-[2-(4-bromobutoxy)ethyl]-4-fluorobenzene
PubChem CID18623176
Molecular FormulaC12H16BrFO
Molecular Weight275.16 g/mol
Exact Mass274.04
IUPAC Name1-[2-(4-bromobutoxy)ethyl]-4-fluorobenzene
SMILESFc1ccc(CCOCCCCBr)cc1
InChIInChI=1S/C12H16BrFO/c13-8-1-2-9-15-10-7-11-3-5-12(14)6-4-11/h3-6H,1-2,7-10H2
InChIKeyNQLOENYCVPUSEQ-UHFFFAOYSA-N
XLogP3.56
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.16
LogP ≤ 53.56
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-(4-bromobutoxy)ethyl]-4-fluorobenzene?
The IUPAC name of 1-[2-(4-bromobutoxy)ethyl]-4-fluorobenzene (CID 18623176) is 1-[2-(4-bromobutoxy)ethyl]-4-fluorobenzene.
What is the SMILES notation for 1-[2-(4-bromobutoxy)ethyl]-4-fluorobenzene?
The canonical SMILES for 1-[2-(4-bromobutoxy)ethyl]-4-fluorobenzene is Fc1ccc(CCOCCCCBr)cc1.
What is the InChIKey of 1-[2-(4-bromobutoxy)ethyl]-4-fluorobenzene?
The InChIKey is NQLOENYCVPUSEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrFO/c13-8-1-2-9-15-10-7-11-3-5-12(14)6-4-11/h3-6H,1-2,7-10H2.
What are the key properties of 1-[2-(4-bromobutoxy)ethyl]-4-fluorobenzene?
1-[2-(4-bromobutoxy)ethyl]-4-fluorobenzene has a molecular weight of 275.16 g/mol, XLogP of 3.56, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-bromobutoxy)ethyl]-4-fluorobenzene is sourced from PubChem (CID 18623176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).