methyl 3-bromo-4-(methoxymethoxy)-5-(trifluoromethyl)benzoate

C11H10BrF3O4 — CID 58629737

IUPACmethyl 3-bromo-4-(methoxymethoxy)-5-(trifluoromethyl)benzoate
SMILESCOCOc1c(Br)cc(C(=O)OC)cc1C(F)(F)F
InChIInChI=1S/C11H10BrF3O4/c1-17-5-19-9-7(11(13,14)15)3-6(4-8(9)12)10(16)18-2/h3-4H,5H2,1-2H3
InChIKeyLRVXGRHOZQDFPB-UHFFFAOYSA-N
MW343.10 g/mol
LogP3.24
Rot. Bonds4

About methyl 3-bromo-4-(methoxymethoxy)-5-(trifluoromethyl)benzoate

methyl 3-bromo-4-(methoxymethoxy)-5-(trifluoromethyl)benzoate (PubChem CID 58629737) has the molecular formula C11H10BrF3O4 and a molecular weight of 343.10 g/mol. Its IUPAC name is methyl 3-bromo-4-(methoxymethoxy)-5-(trifluoromethyl)benzoate.

Molecular Properties

Compound Namemethyl 3-bromo-4-(methoxymethoxy)-5-(trifluoromethyl)benzoate
PubChem CID58629737
Molecular FormulaC11H10BrF3O4
Molecular Weight343.10 g/mol
Exact Mass341.97
IUPAC Namemethyl 3-bromo-4-(methoxymethoxy)-5-(trifluoromethyl)benzoate
SMILESCOCOc1c(Br)cc(C(=O)OC)cc1C(F)(F)F
InChIInChI=1S/C11H10BrF3O4/c1-17-5-19-9-7(11(13,14)15)3-6(4-8(9)12)10(16)18-2/h3-4H,5H2,1-2H3
InChIKeyLRVXGRHOZQDFPB-UHFFFAOYSA-N
XLogP3.24
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.10
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-bromo-5-fluoro-2-(methoxymethoxy)-3-(trifluoromethyl)benzene
CID 171368249
methyl 3-bromo-4-chloro-5-(trifluoromethyl)benzoate
CID 170996226
tert-butyl 3-bromo-2-(methoxymethoxy)-6-(trifluoromethyl)benzoate
CID 178140913
methyl 3-amino-4-bromo-5-(trifluoromethyl)benzoate
CID 131398772
methyl 3-fluoro-4-(methoxymethoxy)-5-methylbenzoate
CID 58629751
3-bromo-4-ethoxy-N-(4-formylphenyl)-5-(trifluoromethyl)benzamide
CID 88538865
methyl 3,5-ditert-butyl-4-(2-methoxyethoxymethoxy)benzoate
CID 10020919
methyl 3,4-dichloro-5-(trifluoromethyl)benzoate
CID 167314119
methyl 4-bromo-7-(trifluoromethyl)-1-benzothiophene-2-carboxylate
CID 169496676
methyl 4-bromo-3-(1,1,2-trifluoroethoxy)benzoate
CID 143575691
dimethyl 2,6-dibromobenzene-1,4-dicarboxylate
CID 23245049
methyl 3-amino-4-fluoro-5-(trifluoromethyl)benzoate
CID 131459636

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-4-(methoxymethoxy)-5-(trifluoromethyl)benzoate?
The IUPAC name of methyl 3-bromo-4-(methoxymethoxy)-5-(trifluoromethyl)benzoate (CID 58629737) is methyl 3-bromo-4-(methoxymethoxy)-5-(trifluoromethyl)benzoate.
What is the SMILES notation for methyl 3-bromo-4-(methoxymethoxy)-5-(trifluoromethyl)benzoate?
The canonical SMILES for methyl 3-bromo-4-(methoxymethoxy)-5-(trifluoromethyl)benzoate is COCOc1c(Br)cc(C(=O)OC)cc1C(F)(F)F.
What is the InChIKey of methyl 3-bromo-4-(methoxymethoxy)-5-(trifluoromethyl)benzoate?
The InChIKey is LRVXGRHOZQDFPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrF3O4/c1-17-5-19-9-7(11(13,14)15)3-6(4-8(9)12)10(16)18-2/h3-4H,5H2,1-2H3.
What are the key properties of methyl 3-bromo-4-(methoxymethoxy)-5-(trifluoromethyl)benzoate?
methyl 3-bromo-4-(methoxymethoxy)-5-(trifluoromethyl)benzoate has a molecular weight of 343.10 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-4-(methoxymethoxy)-5-(trifluoromethyl)benzoate is sourced from PubChem (CID 58629737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).