4-bromo-2-(chloromethyl)-1-(trifluoromethoxy)benzene

C8H5BrClF3O — CID 72699152

IUPAC4-bromo-2-(chloromethyl)-1-(trifluoromethoxy)benzene
SMILESFC(F)(F)Oc1ccc(Br)cc1CCl
InChIInChI=1S/C8H5BrClF3O/c9-6-1-2-7(5(3-6)4-10)14-8(11,12)13/h1-3H,4H2
InChIKeyCBJUTDFJHJUDSM-UHFFFAOYSA-N
MW289.48 g/mol
LogP4.09
Rot. Bonds2

About 4-bromo-2-(chloromethyl)-1-(trifluoromethoxy)benzene

4-bromo-2-(chloromethyl)-1-(trifluoromethoxy)benzene (PubChem CID 72699152) has the molecular formula C8H5BrClF3O and a molecular weight of 289.48 g/mol. Its IUPAC name is 4-bromo-2-(chloromethyl)-1-(trifluoromethoxy)benzene.

Molecular Properties

Compound Name4-bromo-2-(chloromethyl)-1-(trifluoromethoxy)benzene
PubChem CID72699152
Molecular FormulaC8H5BrClF3O
Molecular Weight289.48 g/mol
Exact Mass287.92
IUPAC Name4-bromo-2-(chloromethyl)-1-(trifluoromethoxy)benzene
SMILESFC(F)(F)Oc1ccc(Br)cc1CCl
InChIInChI=1S/C8H5BrClF3O/c9-6-1-2-7(5(3-6)4-10)14-8(11,12)13/h1-3H,4H2
InChIKeyCBJUTDFJHJUDSM-UHFFFAOYSA-N
XLogP4.09
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.48
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(chloromethyl)-4-ethyl-1-(trifluoromethoxy)benzene
CID 170998699
1-(chloromethyl)-4-fluoro-2-(trifluoromethoxy)benzene
CID 130937502
5-bromo-2-(trifluoromethoxy)aniline
CID 2779367
1-bromo-2-(chloromethyl)-3-(trifluoromethoxy)benzene
CID 75537263
[5-bromo-2-(trifluoromethoxy)phenyl] thiohypochlorite
CID 168963453
4-bromo-2-(chloromethyl)-1-propan-2-yloxybenzene
CID 28981483
1-[4-bromo-2-(chloromethyl)phenoxy]-2,4-difluorobenzene
CID 114061643
4-bromo-1-(chloromethyl)-2-fluorobenzene;methane
CID 174575273
1-[[4-bromo-2-(chloromethyl)phenoxy]methyl]-3,5-difluorobenzene
CID 105404283
2-[4-bromo-2-(trifluoromethoxy)phenyl]acetic acid
CID 68846463
2-bromo-1-[[4-bromo-2-(chloromethyl)phenoxy]methyl]-4-fluorobenzene
CID 28981493
1-[2-(chloromethyl)-6-(trifluoromethoxy)phenyl]propan-2-one
CID 166640657

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(chloromethyl)-1-(trifluoromethoxy)benzene?
The IUPAC name of 4-bromo-2-(chloromethyl)-1-(trifluoromethoxy)benzene (CID 72699152) is 4-bromo-2-(chloromethyl)-1-(trifluoromethoxy)benzene.
What is the SMILES notation for 4-bromo-2-(chloromethyl)-1-(trifluoromethoxy)benzene?
The canonical SMILES for 4-bromo-2-(chloromethyl)-1-(trifluoromethoxy)benzene is FC(F)(F)Oc1ccc(Br)cc1CCl.
What is the InChIKey of 4-bromo-2-(chloromethyl)-1-(trifluoromethoxy)benzene?
The InChIKey is CBJUTDFJHJUDSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrClF3O/c9-6-1-2-7(5(3-6)4-10)14-8(11,12)13/h1-3H,4H2.
What are the key properties of 4-bromo-2-(chloromethyl)-1-(trifluoromethoxy)benzene?
4-bromo-2-(chloromethyl)-1-(trifluoromethoxy)benzene has a molecular weight of 289.48 g/mol, XLogP of 4.09, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(chloromethyl)-1-(trifluoromethoxy)benzene is sourced from PubChem (CID 72699152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).