2-(bromomethyl)-1-ethoxy-3,4,5-trifluorobenzene

C9H8BrF3O — CID 122361199

IUPAC2-(bromomethyl)-1-ethoxy-3,4,5-trifluorobenzene
SMILESCCOc1cc(F)c(F)c(F)c1CBr
InChIInChI=1S/C9H8BrF3O/c1-2-14-7-3-6(11)9(13)8(12)5(7)4-10/h3H,2,4H2,1H3
InChIKeyXJFNNXQODYHRHG-UHFFFAOYSA-N
MW269.06 g/mol
LogP3.40
Rot. Bonds3

About 2-(bromomethyl)-1-ethoxy-3,4,5-trifluorobenzene

2-(bromomethyl)-1-ethoxy-3,4,5-trifluorobenzene (PubChem CID 122361199) has the molecular formula C9H8BrF3O and a molecular weight of 269.06 g/mol. Its IUPAC name is 2-(bromomethyl)-1-ethoxy-3,4,5-trifluorobenzene.

Molecular Properties

Compound Name2-(bromomethyl)-1-ethoxy-3,4,5-trifluorobenzene
PubChem CID122361199
Molecular FormulaC9H8BrF3O
Molecular Weight269.06 g/mol
Exact Mass267.97
IUPAC Name2-(bromomethyl)-1-ethoxy-3,4,5-trifluorobenzene
SMILESCCOc1cc(F)c(F)c(F)c1CBr
InChIInChI=1S/C9H8BrF3O/c1-2-14-7-3-6(11)9(13)8(12)5(7)4-10/h3H,2,4H2,1H3
InChIKeyXJFNNXQODYHRHG-UHFFFAOYSA-N
XLogP3.40
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.06
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

Benzopyran
CID 9211
Allyl o-tolyl ether
CID 136749
1-Bromo-3-[(4-fluorophenyl)methoxy]benzene
CID 2758970
1-(2-Bromoethoxy)-4-methylbenzene
CID 95667
Benzene, 1-(2-bromoethoxy)-3-methyl-
CID 1622571
ST51042142
CID 2760895
1-Ethoxy-2-methylbenzene
CID 136414
1-(Bromomethyl)-2-methoxybenzene
CID 40308
4-Fluoro-2-methylanisole
CID 136239
4-Methoxybenzyl bromide
CID 165021
2-Methoxyphenethyl bromide
CID 578199
1-(2-Bromoethoxy)-2-methylbenzene
CID 1622572

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-1-ethoxy-3,4,5-trifluorobenzene?
The IUPAC name of 2-(bromomethyl)-1-ethoxy-3,4,5-trifluorobenzene (CID 122361199) is 2-(bromomethyl)-1-ethoxy-3,4,5-trifluorobenzene.
What is the SMILES notation for 2-(bromomethyl)-1-ethoxy-3,4,5-trifluorobenzene?
The canonical SMILES for 2-(bromomethyl)-1-ethoxy-3,4,5-trifluorobenzene is CCOc1cc(F)c(F)c(F)c1CBr.
What is the InChIKey of 2-(bromomethyl)-1-ethoxy-3,4,5-trifluorobenzene?
The InChIKey is XJFNNXQODYHRHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrF3O/c1-2-14-7-3-6(11)9(13)8(12)5(7)4-10/h3H,2,4H2,1H3.
What are the key properties of 2-(bromomethyl)-1-ethoxy-3,4,5-trifluorobenzene?
2-(bromomethyl)-1-ethoxy-3,4,5-trifluorobenzene has a molecular weight of 269.06 g/mol, XLogP of 3.40, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-1-ethoxy-3,4,5-trifluorobenzene is sourced from PubChem (CID 122361199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).