tert-butyl 3-bromo-2-(methoxymethoxy)-6-(trifluoromethyl)benzoate

C14H16BrF3O4 — CID 178140913

IUPACtert-butyl 3-bromo-2-(methoxymethoxy)-6-(trifluoromethyl)benzoate
SMILESCOCOc1c(Br)ccc(C(F)(F)F)c1C(=O)OC(C)(C)C
InChIInChI=1S/C14H16BrF3O4/c1-13(2,3)22-12(19)10-8(14(16,17)18)5-6-9(15)11(10)21-7-20-4/h5-6H,7H2,1-4H3
InChIKeyGBRCSBXNVKETFL-UHFFFAOYSA-N
MW385.18 g/mol
LogP4.41
Rot. Bonds4

About tert-butyl 3-bromo-2-(methoxymethoxy)-6-(trifluoromethyl)benzoate

tert-butyl 3-bromo-2-(methoxymethoxy)-6-(trifluoromethyl)benzoate (PubChem CID 178140913) has the molecular formula C14H16BrF3O4 and a molecular weight of 385.18 g/mol. Its IUPAC name is tert-butyl 3-bromo-2-(methoxymethoxy)-6-(trifluoromethyl)benzoate.

Molecular Properties

Compound Nametert-butyl 3-bromo-2-(methoxymethoxy)-6-(trifluoromethyl)benzoate
PubChem CID178140913
Molecular FormulaC14H16BrF3O4
Molecular Weight385.18 g/mol
Exact Mass384.02
IUPAC Nametert-butyl 3-bromo-2-(methoxymethoxy)-6-(trifluoromethyl)benzoate
SMILESCOCOc1c(Br)ccc(C(F)(F)F)c1C(=O)OC(C)(C)C
InChIInChI=1S/C14H16BrF3O4/c1-13(2,3)22-12(19)10-8(14(16,17)18)5-6-9(15)11(10)21-7-20-4/h5-6H,7H2,1-4H3
InChIKeyGBRCSBXNVKETFL-UHFFFAOYSA-N
XLogP4.41
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.18
LogP ≤ 54.41
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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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-bromo-2-(methoxymethoxy)-6-(trifluoromethyl)benzoate?
The IUPAC name of tert-butyl 3-bromo-2-(methoxymethoxy)-6-(trifluoromethyl)benzoate (CID 178140913) is tert-butyl 3-bromo-2-(methoxymethoxy)-6-(trifluoromethyl)benzoate.
What is the SMILES notation for tert-butyl 3-bromo-2-(methoxymethoxy)-6-(trifluoromethyl)benzoate?
The canonical SMILES for tert-butyl 3-bromo-2-(methoxymethoxy)-6-(trifluoromethyl)benzoate is COCOc1c(Br)ccc(C(F)(F)F)c1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-bromo-2-(methoxymethoxy)-6-(trifluoromethyl)benzoate?
The InChIKey is GBRCSBXNVKETFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrF3O4/c1-13(2,3)22-12(19)10-8(14(16,17)18)5-6-9(15)11(10)21-7-20-4/h5-6H,7H2,1-4H3.
What are the key properties of tert-butyl 3-bromo-2-(methoxymethoxy)-6-(trifluoromethyl)benzoate?
tert-butyl 3-bromo-2-(methoxymethoxy)-6-(trifluoromethyl)benzoate has a molecular weight of 385.18 g/mol, XLogP of 4.41, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-bromo-2-(methoxymethoxy)-6-(trifluoromethyl)benzoate is sourced from PubChem (CID 178140913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).