methyl 4-bromo-2-(difluoromethoxy)benzoate

C9H7BrF2O3 — CID 58959352

IUPACmethyl 4-bromo-2-(difluoromethoxy)benzoate
SMILESCOC(=O)c1ccc(Br)cc1OC(F)F
InChIInChI=1S/C9H7BrF2O3/c1-14-8(13)6-3-2-5(10)4-7(6)15-9(11)12/h2-4,9H,1H3
InChIKeyVAOQPVDNXYVDBL-UHFFFAOYSA-N
MW281.05 g/mol
LogP2.84
Rot. Bonds3

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

methyl 4-bromo-2-(difluoromethoxy)benzoate (PubChem CID 58959352) has the molecular formula C9H7BrF2O3 and a molecular weight of 281.05 g/mol. Its IUPAC name is methyl 4-bromo-2-(difluoromethoxy)benzoate.

Molecular Properties

Compound Namemethyl 4-bromo-2-(difluoromethoxy)benzoate
PubChem CID58959352
Molecular FormulaC9H7BrF2O3
Molecular Weight281.05 g/mol
Exact Mass279.95
IUPAC Namemethyl 4-bromo-2-(difluoromethoxy)benzoate
SMILESCOC(=O)c1ccc(Br)cc1OC(F)F
InChIInChI=1S/C9H7BrF2O3/c1-14-8(13)6-3-2-5(10)4-7(6)15-9(11)12/h2-4,9H,1H3
InChIKeyVAOQPVDNXYVDBL-UHFFFAOYSA-N
XLogP2.84
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.05
LogP ≤ 52.84
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-(difluoromethoxy)benzoate?
The IUPAC name of methyl 4-bromo-2-(difluoromethoxy)benzoate (CID 58959352) is methyl 4-bromo-2-(difluoromethoxy)benzoate.
What is the SMILES notation for methyl 4-bromo-2-(difluoromethoxy)benzoate?
The canonical SMILES for methyl 4-bromo-2-(difluoromethoxy)benzoate is COC(=O)c1ccc(Br)cc1OC(F)F.
What is the InChIKey of methyl 4-bromo-2-(difluoromethoxy)benzoate?
The InChIKey is VAOQPVDNXYVDBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrF2O3/c1-14-8(13)6-3-2-5(10)4-7(6)15-9(11)12/h2-4,9H,1H3.
What are the key properties of methyl 4-bromo-2-(difluoromethoxy)benzoate?
methyl 4-bromo-2-(difluoromethoxy)benzoate has a molecular weight of 281.05 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-bromo-2-(difluoromethoxy)benzoate is sourced from PubChem (CID 58959352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).