1-[2-bromo-1-(4,4,4-trifluorobutoxy)ethyl]-4-fluorobenzene

C12H13BrF4O — CID 82791919

IUPAC1-[2-bromo-1-(4,4,4-trifluorobutoxy)ethyl]-4-fluorobenzene
SMILESFc1ccc(C(CBr)OCCCC(F)(F)F)cc1
InChIInChI=1S/C12H13BrF4O/c13-8-11(9-2-4-10(14)5-3-9)18-7-1-6-12(15,16)17/h2-5,11H,1,6-8H2
InChIKeyBZEUGSVIAVKHPL-UHFFFAOYSA-N
MW329.13 g/mol
LogP4.62
Rot. Bonds6

About 1-[2-bromo-1-(4,4,4-trifluorobutoxy)ethyl]-4-fluorobenzene

1-[2-bromo-1-(4,4,4-trifluorobutoxy)ethyl]-4-fluorobenzene (PubChem CID 82791919) has the molecular formula C12H13BrF4O and a molecular weight of 329.13 g/mol. Its IUPAC name is 1-[2-bromo-1-(4,4,4-trifluorobutoxy)ethyl]-4-fluorobenzene.

Molecular Properties

Compound Name1-[2-bromo-1-(4,4,4-trifluorobutoxy)ethyl]-4-fluorobenzene
PubChem CID82791919
Molecular FormulaC12H13BrF4O
Molecular Weight329.13 g/mol
Exact Mass328.01
IUPAC Name1-[2-bromo-1-(4,4,4-trifluorobutoxy)ethyl]-4-fluorobenzene
SMILESFc1ccc(C(CBr)OCCCC(F)(F)F)cc1
InChIInChI=1S/C12H13BrF4O/c13-8-11(9-2-4-10(14)5-3-9)18-7-1-6-12(15,16)17/h2-5,11H,1,6-8H2
InChIKeyBZEUGSVIAVKHPL-UHFFFAOYSA-N
XLogP4.62
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.13
LogP ≤ 54.62
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-bromo-1-(4,4,4-trifluorobutoxy)ethyl]-4-fluorobenzene?
The IUPAC name of 1-[2-bromo-1-(4,4,4-trifluorobutoxy)ethyl]-4-fluorobenzene (CID 82791919) is 1-[2-bromo-1-(4,4,4-trifluorobutoxy)ethyl]-4-fluorobenzene.
What is the SMILES notation for 1-[2-bromo-1-(4,4,4-trifluorobutoxy)ethyl]-4-fluorobenzene?
The canonical SMILES for 1-[2-bromo-1-(4,4,4-trifluorobutoxy)ethyl]-4-fluorobenzene is Fc1ccc(C(CBr)OCCCC(F)(F)F)cc1.
What is the InChIKey of 1-[2-bromo-1-(4,4,4-trifluorobutoxy)ethyl]-4-fluorobenzene?
The InChIKey is BZEUGSVIAVKHPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrF4O/c13-8-11(9-2-4-10(14)5-3-9)18-7-1-6-12(15,16)17/h2-5,11H,1,6-8H2.
What are the key properties of 1-[2-bromo-1-(4,4,4-trifluorobutoxy)ethyl]-4-fluorobenzene?
1-[2-bromo-1-(4,4,4-trifluorobutoxy)ethyl]-4-fluorobenzene has a molecular weight of 329.13 g/mol, XLogP of 4.62, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-bromo-1-(4,4,4-trifluorobutoxy)ethyl]-4-fluorobenzene is sourced from PubChem (CID 82791919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).