methyl 4-bromo-2-(trifluoromethoxy)benzoate

C9H6BrF3O3 — CID 16665571

IUPACmethyl 4-bromo-2-(trifluoromethoxy)benzoate
SMILESCOC(=O)c1ccc(Br)cc1OC(F)(F)F
InChIInChI=1S/C9H6BrF3O3/c1-15-8(14)6-3-2-5(10)4-7(6)16-9(11,12)13/h2-4H,1H3
InChIKeyQWWIUYXPVVJVNS-UHFFFAOYSA-N
MW299.04 g/mol
LogP3.13
Rot. Bonds2

About methyl 4-bromo-2-(trifluoromethoxy)benzoate

methyl 4-bromo-2-(trifluoromethoxy)benzoate (PubChem CID 16665571) has the molecular formula C9H6BrF3O3 and a molecular weight of 299.04 g/mol. Its IUPAC name is methyl 4-bromo-2-(trifluoromethoxy)benzoate.

Molecular Properties

Compound Namemethyl 4-bromo-2-(trifluoromethoxy)benzoate
PubChem CID16665571
Molecular FormulaC9H6BrF3O3
Molecular Weight299.04 g/mol
Exact Mass297.95
IUPAC Namemethyl 4-bromo-2-(trifluoromethoxy)benzoate
SMILESCOC(=O)c1ccc(Br)cc1OC(F)(F)F
InChIInChI=1S/C9H6BrF3O3/c1-15-8(14)6-3-2-5(10)4-7(6)16-9(11,12)13/h2-4H,1H3
InChIKeyQWWIUYXPVVJVNS-UHFFFAOYSA-N
XLogP3.13
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.04
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-2-(trifluoromethoxy)benzoate?
The IUPAC name of methyl 4-bromo-2-(trifluoromethoxy)benzoate (CID 16665571) is methyl 4-bromo-2-(trifluoromethoxy)benzoate.
What is the SMILES notation for methyl 4-bromo-2-(trifluoromethoxy)benzoate?
The canonical SMILES for methyl 4-bromo-2-(trifluoromethoxy)benzoate is COC(=O)c1ccc(Br)cc1OC(F)(F)F.
What is the InChIKey of methyl 4-bromo-2-(trifluoromethoxy)benzoate?
The InChIKey is QWWIUYXPVVJVNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrF3O3/c1-15-8(14)6-3-2-5(10)4-7(6)16-9(11,12)13/h2-4H,1H3.
What are the key properties of methyl 4-bromo-2-(trifluoromethoxy)benzoate?
methyl 4-bromo-2-(trifluoromethoxy)benzoate has a molecular weight of 299.04 g/mol, XLogP of 3.13, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-bromo-2-(trifluoromethoxy)benzoate is sourced from PubChem (CID 16665571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).