1-bromo-2-(chloromethyl)-3-(trifluoromethoxy)benzene

C8H5BrClF3O — CID 75537263

IUPAC1-bromo-2-(chloromethyl)-3-(trifluoromethoxy)benzene
SMILESFC(F)(F)Oc1cccc(Br)c1CCl
InChIInChI=1S/C8H5BrClF3O/c9-6-2-1-3-7(5(6)4-10)14-8(11,12)13/h1-3H,4H2
InChIKeyXKDXZKYLWFHYFX-UHFFFAOYSA-N
MW289.48 g/mol
LogP4.09
Rot. Bonds2

About 1-bromo-2-(chloromethyl)-3-(trifluoromethoxy)benzene

1-bromo-2-(chloromethyl)-3-(trifluoromethoxy)benzene (PubChem CID 75537263) has the molecular formula C8H5BrClF3O and a molecular weight of 289.48 g/mol. Its IUPAC name is 1-bromo-2-(chloromethyl)-3-(trifluoromethoxy)benzene.

Molecular Properties

Compound Name1-bromo-2-(chloromethyl)-3-(trifluoromethoxy)benzene
PubChem CID75537263
Molecular FormulaC8H5BrClF3O
Molecular Weight289.48 g/mol
Exact Mass287.92
IUPAC Name1-bromo-2-(chloromethyl)-3-(trifluoromethoxy)benzene
SMILESFC(F)(F)Oc1cccc(Br)c1CCl
InChIInChI=1S/C8H5BrClF3O/c9-6-2-1-3-7(5(6)4-10)14-8(11,12)13/h1-3H,4H2
InChIKeyXKDXZKYLWFHYFX-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-bromo-6-(trifluoromethoxy)phenyl]methanol
CID 66770602
1-[2-bromo-6-(trifluoromethoxy)phenyl]-3-chloropropan-2-one
CID 134615507
4-bromo-2-(chloromethyl)-1-(trifluoromethoxy)benzene
CID 72699152
1-[2-bromo-6-(trifluoromethoxy)phenyl]-3-chloropropan-1-one
CID 119013900
1-[2-(chloromethyl)-6-(trifluoromethoxy)phenyl]propan-2-one
CID 166640657
1-[2-bromo-3-(trifluoromethoxy)phenyl]-2-chloroethanone
CID 170997709
2-ethyl-1-fluoro-3-(trifluoromethoxy)benzene
CID 131169258
(3-bromo-2-chlorophenyl)-[2-(trifluoromethoxy)phenyl]methanol
CID 115792552
2-ethyl-3-(trifluoromethoxy)benzenethiol
CID 170999052
[2-methoxy-6-(trifluoromethoxy)phenyl]methanol
CID 134638773
3-chloro-2-(chloromethyl)-6-(trifluoromethoxy)aniline
CID 118999388
(2-bromophenyl)-[2-(trifluoromethoxy)phenyl]methanol
CID 62791669

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-(chloromethyl)-3-(trifluoromethoxy)benzene?
The IUPAC name of 1-bromo-2-(chloromethyl)-3-(trifluoromethoxy)benzene (CID 75537263) is 1-bromo-2-(chloromethyl)-3-(trifluoromethoxy)benzene.
What is the SMILES notation for 1-bromo-2-(chloromethyl)-3-(trifluoromethoxy)benzene?
The canonical SMILES for 1-bromo-2-(chloromethyl)-3-(trifluoromethoxy)benzene is FC(F)(F)Oc1cccc(Br)c1CCl.
What is the InChIKey of 1-bromo-2-(chloromethyl)-3-(trifluoromethoxy)benzene?
The InChIKey is XKDXZKYLWFHYFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrClF3O/c9-6-2-1-3-7(5(6)4-10)14-8(11,12)13/h1-3H,4H2.
What are the key properties of 1-bromo-2-(chloromethyl)-3-(trifluoromethoxy)benzene?
1-bromo-2-(chloromethyl)-3-(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 1-bromo-2-(chloromethyl)-3-(trifluoromethoxy)benzene is sourced from PubChem (CID 75537263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).