methyl 2-bromo-3-[3-(trifluoromethyl)phenoxy]propanoate

C11H10BrF3O3 — CID 81092547

IUPACmethyl 2-bromo-3-[3-(trifluoromethyl)phenoxy]propanoate
SMILESCOC(=O)C(Br)COc1cccc(C(F)(F)F)c1
InChIInChI=1S/C11H10BrF3O3/c1-17-10(16)9(12)6-18-8-4-2-3-7(5-8)11(13,14)15/h2-5,9H,6H2,1H3
InChIKeyQLJYXHBZQHQJOK-UHFFFAOYSA-N
MW327.10 g/mol
LogP3.02
Rot. Bonds4

About methyl 2-bromo-3-[3-(trifluoromethyl)phenoxy]propanoate

methyl 2-bromo-3-[3-(trifluoromethyl)phenoxy]propanoate (PubChem CID 81092547) has the molecular formula C11H10BrF3O3 and a molecular weight of 327.10 g/mol. Its IUPAC name is methyl 2-bromo-3-[3-(trifluoromethyl)phenoxy]propanoate.

Molecular Properties

Compound Namemethyl 2-bromo-3-[3-(trifluoromethyl)phenoxy]propanoate
PubChem CID81092547
Molecular FormulaC11H10BrF3O3
Molecular Weight327.10 g/mol
Exact Mass325.98
IUPAC Namemethyl 2-bromo-3-[3-(trifluoromethyl)phenoxy]propanoate
SMILESCOC(=O)C(Br)COc1cccc(C(F)(F)F)c1
InChIInChI=1S/C11H10BrF3O3/c1-17-10(16)9(12)6-18-8-4-2-3-7(5-8)11(13,14)15/h2-5,9H,6H2,1H3
InChIKeyQLJYXHBZQHQJOK-UHFFFAOYSA-N
XLogP3.02
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.10
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-hydroxy-2-[[3-(trifluoromethyl)phenoxy]methyl]butanoate
CID 117237022
1-[3-(trifluoromethyl)phenoxy]butan-2-amine
CID 11009853
1-[3-(trifluoromethyl)phenoxy]propan-2-one
CID 14574936
2-[3-(trifluoromethyl)phenoxy]acetamide
CID 18954833
2-amino-N-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]-2-methylpropanamide;hydrochloride
CID 119304963
methyl 3-methyl-2-[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]pentanoate
CID 112791627
methyl 2-bromo-3-(4-methoxyphenoxy)propanoate
CID 81091606
4-methoxy-1-[3-(trifluoromethyl)phenoxy]butan-2-amine
CID 117236740
(2R)-2-amino-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]propanamide
CID 119296655
4-methyl-1-[3-(trifluoromethyl)phenoxy]pentan-2-ol
CID 117241710
1-methylsulfonyl-3-[3-(trifluoromethyl)phenoxy]propan-2-ol
CID 110906345
4-hydroxy-2-[[3-(trifluoromethyl)phenoxy]methyl]butanoic acid
CID 117237021

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-3-[3-(trifluoromethyl)phenoxy]propanoate?
The IUPAC name of methyl 2-bromo-3-[3-(trifluoromethyl)phenoxy]propanoate (CID 81092547) is methyl 2-bromo-3-[3-(trifluoromethyl)phenoxy]propanoate.
What is the SMILES notation for methyl 2-bromo-3-[3-(trifluoromethyl)phenoxy]propanoate?
The canonical SMILES for methyl 2-bromo-3-[3-(trifluoromethyl)phenoxy]propanoate is COC(=O)C(Br)COc1cccc(C(F)(F)F)c1.
What is the InChIKey of methyl 2-bromo-3-[3-(trifluoromethyl)phenoxy]propanoate?
The InChIKey is QLJYXHBZQHQJOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrF3O3/c1-17-10(16)9(12)6-18-8-4-2-3-7(5-8)11(13,14)15/h2-5,9H,6H2,1H3.
What are the key properties of methyl 2-bromo-3-[3-(trifluoromethyl)phenoxy]propanoate?
methyl 2-bromo-3-[3-(trifluoromethyl)phenoxy]propanoate has a molecular weight of 327.10 g/mol, XLogP of 3.02, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-3-[3-(trifluoromethyl)phenoxy]propanoate is sourced from PubChem (CID 81092547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).