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

C10H10BrF3O — CID 123131869

IUPAC1-[2-bromo-1-(trifluoromethoxy)ethyl]-4-methylbenzene
SMILESCc1ccc(C(CBr)OC(F)(F)F)cc1
InChIInChI=1S/C10H10BrF3O/c1-7-2-4-8(5-3-7)9(6-11)15-10(12,13)14/h2-5,9H,6H2,1H3
InChIKeyUGAKTHMEEDODEG-UHFFFAOYSA-N
MW283.09 g/mol
LogP3.97
Rot. Bonds3

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

1-[2-bromo-1-(trifluoromethoxy)ethyl]-4-methylbenzene (PubChem CID 123131869) has the molecular formula C10H10BrF3O and a molecular weight of 283.09 g/mol. Its IUPAC name is 1-[2-bromo-1-(trifluoromethoxy)ethyl]-4-methylbenzene.

Molecular Properties

Compound Name1-[2-bromo-1-(trifluoromethoxy)ethyl]-4-methylbenzene
PubChem CID123131869
Molecular FormulaC10H10BrF3O
Molecular Weight283.09 g/mol
Exact Mass281.99
IUPAC Name1-[2-bromo-1-(trifluoromethoxy)ethyl]-4-methylbenzene
SMILESCc1ccc(C(CBr)OC(F)(F)F)cc1
InChIInChI=1S/C10H10BrF3O/c1-7-2-4-8(5-3-7)9(6-11)15-10(12,13)14/h2-5,9H,6H2,1H3
InChIKeyUGAKTHMEEDODEG-UHFFFAOYSA-N
XLogP3.97
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.09
LogP ≤ 53.97
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-methylbenzene?
The IUPAC name of 1-[2-bromo-1-(trifluoromethoxy)ethyl]-4-methylbenzene (CID 123131869) is 1-[2-bromo-1-(trifluoromethoxy)ethyl]-4-methylbenzene.
What is the SMILES notation for 1-[2-bromo-1-(trifluoromethoxy)ethyl]-4-methylbenzene?
The canonical SMILES for 1-[2-bromo-1-(trifluoromethoxy)ethyl]-4-methylbenzene is Cc1ccc(C(CBr)OC(F)(F)F)cc1.
What is the InChIKey of 1-[2-bromo-1-(trifluoromethoxy)ethyl]-4-methylbenzene?
The InChIKey is UGAKTHMEEDODEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrF3O/c1-7-2-4-8(5-3-7)9(6-11)15-10(12,13)14/h2-5,9H,6H2,1H3.
What are the key properties of 1-[2-bromo-1-(trifluoromethoxy)ethyl]-4-methylbenzene?
1-[2-bromo-1-(trifluoromethoxy)ethyl]-4-methylbenzene has a molecular weight of 283.09 g/mol, XLogP of 3.97, 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-methylbenzene is sourced from PubChem (CID 123131869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).