methyl 3-(2-bromo-1,1,2,2-tetrafluoroethoxy)benzoate

C10H7BrF4O3 — CID 25111992

IUPACmethyl 3-(2-bromo-1,1,2,2-tetrafluoroethoxy)benzoate
SMILESCOC(=O)c1cccc(OC(F)(F)C(F)(F)Br)c1
InChIInChI=1S/C10H7BrF4O3/c1-17-8(16)6-3-2-4-7(5-6)18-10(14,15)9(11,12)13/h2-5H,1H3
InChIKeySGPWYEWLSZUDQH-UHFFFAOYSA-N
MW331.06 g/mol
LogP3.43
Rot. Bonds4

About methyl 3-(2-bromo-1,1,2,2-tetrafluoroethoxy)benzoate

methyl 3-(2-bromo-1,1,2,2-tetrafluoroethoxy)benzoate (PubChem CID 25111992) has the molecular formula C10H7BrF4O3 and a molecular weight of 331.06 g/mol. Its IUPAC name is methyl 3-(2-bromo-1,1,2,2-tetrafluoroethoxy)benzoate.

Molecular Properties

Compound Namemethyl 3-(2-bromo-1,1,2,2-tetrafluoroethoxy)benzoate
PubChem CID25111992
Molecular FormulaC10H7BrF4O3
Molecular Weight331.06 g/mol
Exact Mass329.95
IUPAC Namemethyl 3-(2-bromo-1,1,2,2-tetrafluoroethoxy)benzoate
SMILESCOC(=O)c1cccc(OC(F)(F)C(F)(F)Br)c1
InChIInChI=1S/C10H7BrF4O3/c1-17-8(16)6-3-2-4-7(5-6)18-10(14,15)9(11,12)13/h2-5H,1H3
InChIKeySGPWYEWLSZUDQH-UHFFFAOYSA-N
XLogP3.43
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.06
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-bromo-1,1,2,2-tetrafluoroethoxy)benzoate?
The IUPAC name of methyl 3-(2-bromo-1,1,2,2-tetrafluoroethoxy)benzoate (CID 25111992) is methyl 3-(2-bromo-1,1,2,2-tetrafluoroethoxy)benzoate.
What is the SMILES notation for methyl 3-(2-bromo-1,1,2,2-tetrafluoroethoxy)benzoate?
The canonical SMILES for methyl 3-(2-bromo-1,1,2,2-tetrafluoroethoxy)benzoate is COC(=O)c1cccc(OC(F)(F)C(F)(F)Br)c1.
What is the InChIKey of methyl 3-(2-bromo-1,1,2,2-tetrafluoroethoxy)benzoate?
The InChIKey is SGPWYEWLSZUDQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrF4O3/c1-17-8(16)6-3-2-4-7(5-6)18-10(14,15)9(11,12)13/h2-5H,1H3.
What are the key properties of methyl 3-(2-bromo-1,1,2,2-tetrafluoroethoxy)benzoate?
methyl 3-(2-bromo-1,1,2,2-tetrafluoroethoxy)benzoate has a molecular weight of 331.06 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-bromo-1,1,2,2-tetrafluoroethoxy)benzoate is sourced from PubChem (CID 25111992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).