methyl 4-bromo-2-(1,2,2-trifluoroethoxymethyl)benzoate

C11H10BrF3O3 — CID 67600290

IUPACmethyl 4-bromo-2-(1,2,2-trifluoroethoxymethyl)benzoate
SMILESCOC(=O)c1ccc(Br)cc1COC(F)C(F)F
InChIInChI=1S/C11H10BrF3O3/c1-17-11(16)8-3-2-7(12)4-6(8)5-18-10(15)9(13)14/h2-4,9-10H,5H2,1H3
InChIKeyHDYUBROHGVXOHE-UHFFFAOYSA-N
MW327.10 g/mol
LogP3.31
Rot. Bonds5

About methyl 4-bromo-2-(1,2,2-trifluoroethoxymethyl)benzoate

methyl 4-bromo-2-(1,2,2-trifluoroethoxymethyl)benzoate (PubChem CID 67600290) has the molecular formula C11H10BrF3O3 and a molecular weight of 327.10 g/mol. Its IUPAC name is methyl 4-bromo-2-(1,2,2-trifluoroethoxymethyl)benzoate.

Molecular Properties

Compound Namemethyl 4-bromo-2-(1,2,2-trifluoroethoxymethyl)benzoate
PubChem CID67600290
Molecular FormulaC11H10BrF3O3
Molecular Weight327.10 g/mol
Exact Mass325.98
IUPAC Namemethyl 4-bromo-2-(1,2,2-trifluoroethoxymethyl)benzoate
SMILESCOC(=O)c1ccc(Br)cc1COC(F)C(F)F
InChIInChI=1S/C11H10BrF3O3/c1-17-11(16)8-3-2-7(12)4-6(8)5-18-10(15)9(13)14/h2-4,9-10H,5H2,1H3
InChIKeyHDYUBROHGVXOHE-UHFFFAOYSA-N
XLogP3.31
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.10
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-methylsulfanyl-2-(1,2,2-trifluoroethoxymethyl)benzoate
CID 67815265
ethyl 4-bromo-2-(methoxymethyl)benzoate
CID 141482166
(4-bromo-2-fluorophenyl)methanol;methyl 4-bromo-2-fluorobenzoate
CID 161186982
methyl 4-fluoro-2-(methoxymethyl)benzoate
CID 21075354
methyl 2-(aminomethyl)-5-bromobenzoate
CID 44828923
methyl 2-[[(5-bromo-2-fluorophenyl)methylamino]methyl]benzoate
CID 61299463
methyl 4-bromo-2-(2-bromopropanoyl)benzoate
CID 134649731
methyl 2-(aminomethyl)-5-bromobenzoate;hydrochloride
CID 86280419
propan-2-yl 4-bromo-2-ethylbenzoate
CID 22568988
(5-bromo-2-methoxycarbonylphenyl)-methoxyazanium
CID 143032379
dimethyl 2-(methoxymethyl)benzene-1,4-dicarboxylate
CID 11390757
methyl 4-bromo-2-(2-chloropropanoyl)benzoate
CID 134648660

Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-2-(1,2,2-trifluoroethoxymethyl)benzoate?
The IUPAC name of methyl 4-bromo-2-(1,2,2-trifluoroethoxymethyl)benzoate (CID 67600290) is methyl 4-bromo-2-(1,2,2-trifluoroethoxymethyl)benzoate.
What is the SMILES notation for methyl 4-bromo-2-(1,2,2-trifluoroethoxymethyl)benzoate?
The canonical SMILES for methyl 4-bromo-2-(1,2,2-trifluoroethoxymethyl)benzoate is COC(=O)c1ccc(Br)cc1COC(F)C(F)F.
What is the InChIKey of methyl 4-bromo-2-(1,2,2-trifluoroethoxymethyl)benzoate?
The InChIKey is HDYUBROHGVXOHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrF3O3/c1-17-11(16)8-3-2-7(12)4-6(8)5-18-10(15)9(13)14/h2-4,9-10H,5H2,1H3.
What are the key properties of methyl 4-bromo-2-(1,2,2-trifluoroethoxymethyl)benzoate?
methyl 4-bromo-2-(1,2,2-trifluoroethoxymethyl)benzoate has a molecular weight of 327.10 g/mol, XLogP of 3.31, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-bromo-2-(1,2,2-trifluoroethoxymethyl)benzoate is sourced from PubChem (CID 67600290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).