1-(bromomethyl)-3-fluoro-2-(2,2,2-trifluoroethoxy)benzene

C9H7BrF4O — CID 112614053

IUPAC1-(bromomethyl)-3-fluoro-2-(2,2,2-trifluoroethoxy)benzene
SMILESFc1cccc(CBr)c1OCC(F)(F)F
InChIInChI=1S/C9H7BrF4O/c10-4-6-2-1-3-7(11)8(6)15-5-9(12,13)14/h1-3H,4-5H2
InChIKeyJSDXJNMGVKPRMY-UHFFFAOYSA-N
MW287.05 g/mol
LogP3.66
Rot. Bonds3

About 1-(bromomethyl)-3-fluoro-2-(2,2,2-trifluoroethoxy)benzene

1-(bromomethyl)-3-fluoro-2-(2,2,2-trifluoroethoxy)benzene (PubChem CID 112614053) has the molecular formula C9H7BrF4O and a molecular weight of 287.05 g/mol. Its IUPAC name is 1-(bromomethyl)-3-fluoro-2-(2,2,2-trifluoroethoxy)benzene.

Molecular Properties

Compound Name1-(bromomethyl)-3-fluoro-2-(2,2,2-trifluoroethoxy)benzene
PubChem CID112614053
Molecular FormulaC9H7BrF4O
Molecular Weight287.05 g/mol
Exact Mass285.96
IUPAC Name1-(bromomethyl)-3-fluoro-2-(2,2,2-trifluoroethoxy)benzene
SMILESFc1cccc(CBr)c1OCC(F)(F)F
InChIInChI=1S/C9H7BrF4O/c10-4-6-2-1-3-7(11)8(6)15-5-9(12,13)14/h1-3H,4-5H2
InChIKeyJSDXJNMGVKPRMY-UHFFFAOYSA-N
XLogP3.66
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.05
LogP ≤ 53.66
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

4-[2-(bromomethyl)-6-fluorophenoxy]-2,2-dimethylbutanenitrile
CID 112613920
3-[[2-(bromomethyl)-6-fluorophenoxy]methyl]-4-fluorobenzonitrile
CID 115956787
1-(bromomethyl)-3-fluoro-2-(3-methoxy-3-methylbutoxy)benzene
CID 103034332
4-[[2-(bromomethyl)-6-fluorophenoxy]methyl]pyridine
CID 112613976
1-(bromomethyl)-3-fluoro-2-(2-phenylsulfanylethoxy)benzene
CID 112614027
2-bromo-5-[[2-(bromomethyl)-6-fluorophenoxy]methyl]thiophene
CID 112614060
1-(bromomethyl)-2-[(2-chloro-4-fluorophenyl)methoxy]-3-fluorobenzene
CID 112614047
1-(bromomethyl)-3-fluoro-2-[(5-fluoro-2-methylphenyl)methoxy]benzene
CID 105372213
1-(bromomethyl)-2-[(2,3-difluorophenyl)methoxy]-3-methylbenzene
CID 112614225
1-(bromomethyl)-2-ethoxy-3-(trifluoromethyl)benzene
CID 131617255
1-(bromomethyl)-3-chloro-2-(2,2-difluoro-2-phenylethoxy)benzene
CID 116789822
1-(bromomethyl)-3-methyl-2-(4,4,4-trifluorobutoxy)benzene
CID 112614188

Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-3-fluoro-2-(2,2,2-trifluoroethoxy)benzene?
The IUPAC name of 1-(bromomethyl)-3-fluoro-2-(2,2,2-trifluoroethoxy)benzene (CID 112614053) is 1-(bromomethyl)-3-fluoro-2-(2,2,2-trifluoroethoxy)benzene.
What is the SMILES notation for 1-(bromomethyl)-3-fluoro-2-(2,2,2-trifluoroethoxy)benzene?
The canonical SMILES for 1-(bromomethyl)-3-fluoro-2-(2,2,2-trifluoroethoxy)benzene is Fc1cccc(CBr)c1OCC(F)(F)F.
What is the InChIKey of 1-(bromomethyl)-3-fluoro-2-(2,2,2-trifluoroethoxy)benzene?
The InChIKey is JSDXJNMGVKPRMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrF4O/c10-4-6-2-1-3-7(11)8(6)15-5-9(12,13)14/h1-3H,4-5H2.
What are the key properties of 1-(bromomethyl)-3-fluoro-2-(2,2,2-trifluoroethoxy)benzene?
1-(bromomethyl)-3-fluoro-2-(2,2,2-trifluoroethoxy)benzene has a molecular weight of 287.05 g/mol, XLogP of 3.66, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-3-fluoro-2-(2,2,2-trifluoroethoxy)benzene is sourced from PubChem (CID 112614053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).