1-[2-bromo-1-(trifluoromethoxy)ethyl]-4-chlorobenzene

C9H7BrClF3O — CID 123131866

IUPAC1-[2-bromo-1-(trifluoromethoxy)ethyl]-4-chlorobenzene
SMILESFC(F)(F)OC(CBr)c1ccc(Cl)cc1
InChIInChI=1S/C9H7BrClF3O/c10-5-8(15-9(12,13)14)6-1-3-7(11)4-2-6/h1-4,8H,5H2
InChIKeySJUYGVHIZPPHAB-UHFFFAOYSA-N
MW303.50 g/mol
LogP4.31
Rot. Bonds3

About 1-[2-bromo-1-(trifluoromethoxy)ethyl]-4-chlorobenzene

1-[2-bromo-1-(trifluoromethoxy)ethyl]-4-chlorobenzene (PubChem CID 123131866) has the molecular formula C9H7BrClF3O and a molecular weight of 303.50 g/mol. Its IUPAC name is 1-[2-bromo-1-(trifluoromethoxy)ethyl]-4-chlorobenzene.

Molecular Properties

Compound Name1-[2-bromo-1-(trifluoromethoxy)ethyl]-4-chlorobenzene
PubChem CID123131866
Molecular FormulaC9H7BrClF3O
Molecular Weight303.50 g/mol
Exact Mass301.93
IUPAC Name1-[2-bromo-1-(trifluoromethoxy)ethyl]-4-chlorobenzene
SMILESFC(F)(F)OC(CBr)c1ccc(Cl)cc1
InChIInChI=1S/C9H7BrClF3O/c10-5-8(15-9(12,13)14)6-1-3-7(11)4-2-6/h1-4,8H,5H2
InChIKeySJUYGVHIZPPHAB-UHFFFAOYSA-N
XLogP4.31
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.50
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-bromo-1-(trifluoromethoxy)ethyl]-4-chlorobenzene?
The IUPAC name of 1-[2-bromo-1-(trifluoromethoxy)ethyl]-4-chlorobenzene (CID 123131866) is 1-[2-bromo-1-(trifluoromethoxy)ethyl]-4-chlorobenzene.
What is the SMILES notation for 1-[2-bromo-1-(trifluoromethoxy)ethyl]-4-chlorobenzene?
The canonical SMILES for 1-[2-bromo-1-(trifluoromethoxy)ethyl]-4-chlorobenzene is FC(F)(F)OC(CBr)c1ccc(Cl)cc1.
What is the InChIKey of 1-[2-bromo-1-(trifluoromethoxy)ethyl]-4-chlorobenzene?
The InChIKey is SJUYGVHIZPPHAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrClF3O/c10-5-8(15-9(12,13)14)6-1-3-7(11)4-2-6/h1-4,8H,5H2.
What are the key properties of 1-[2-bromo-1-(trifluoromethoxy)ethyl]-4-chlorobenzene?
1-[2-bromo-1-(trifluoromethoxy)ethyl]-4-chlorobenzene has a molecular weight of 303.50 g/mol, XLogP of 4.31, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-bromo-1-(trifluoromethoxy)ethyl]-4-chlorobenzene is sourced from PubChem (CID 123131866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).