methyl 3-bromo-5-(difluoromethoxy)-4-formylbenzoate

C10H7BrF2O4 — CID 171010649

IUPACmethyl 3-bromo-5-(difluoromethoxy)-4-formylbenzoate
SMILESCOC(=O)c1cc(Br)c(C=O)c(OC(F)F)c1
InChIInChI=1S/C10H7BrF2O4/c1-16-9(15)5-2-7(11)6(4-14)8(3-5)17-10(12)13/h2-4,10H,1H3
InChIKeyDBFANTUUPYZTOR-UHFFFAOYSA-N
MW309.06 g/mol
LogP2.65
Rot. Bonds4

About methyl 3-bromo-5-(difluoromethoxy)-4-formylbenzoate

methyl 3-bromo-5-(difluoromethoxy)-4-formylbenzoate (PubChem CID 171010649) has the molecular formula C10H7BrF2O4 and a molecular weight of 309.06 g/mol. Its IUPAC name is methyl 3-bromo-5-(difluoromethoxy)-4-formylbenzoate.

Molecular Properties

Compound Namemethyl 3-bromo-5-(difluoromethoxy)-4-formylbenzoate
PubChem CID171010649
Molecular FormulaC10H7BrF2O4
Molecular Weight309.06 g/mol
Exact Mass307.95
IUPAC Namemethyl 3-bromo-5-(difluoromethoxy)-4-formylbenzoate
SMILESCOC(=O)c1cc(Br)c(C=O)c(OC(F)F)c1
InChIInChI=1S/C10H7BrF2O4/c1-16-9(15)5-2-7(11)6(4-14)8(3-5)17-10(12)13/h2-4,10H,1H3
InChIKeyDBFANTUUPYZTOR-UHFFFAOYSA-N
XLogP2.65
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.06
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-bromo-2-(difluoromethoxy)-4-formylbenzoate
CID 171011223
methyl 3,4-diamino-5-(difluoromethoxy)benzoate
CID 171030762
methyl 3,4-dichloro-5-(difluoromethoxy)benzoate
CID 121228221
4-acetyl-2-(difluoromethoxy)-6-methylbenzaldehyde
CID 171032070
methyl 4-amino-3-(difluoromethoxy)benzoate
CID 43380209
methyl 3-(difluoromethoxy)-4-(3-oxopropyl)benzoate
CID 134649793
methyl 4-(difluoromethoxy)-3,5-difluorobenzoate
CID 134648316
2-bromo-6-(difluoromethoxy)benzaldehyde
CID 118141947
dimethyl 2,6-dibromobenzene-1,4-dicarboxylate
CID 23245049
dimethyl 4-(difluoromethoxy)benzene-1,3-dicarboxylate
CID 173255270
4-acetyl-2-bromo-6-ethoxybenzaldehyde
CID 171001177
methyl 3-(bromomethyl)-5-(difluoromethoxy)-4-nitrobenzoate
CID 171017345

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-5-(difluoromethoxy)-4-formylbenzoate?
The IUPAC name of methyl 3-bromo-5-(difluoromethoxy)-4-formylbenzoate (CID 171010649) is methyl 3-bromo-5-(difluoromethoxy)-4-formylbenzoate.
What is the SMILES notation for methyl 3-bromo-5-(difluoromethoxy)-4-formylbenzoate?
The canonical SMILES for methyl 3-bromo-5-(difluoromethoxy)-4-formylbenzoate is COC(=O)c1cc(Br)c(C=O)c(OC(F)F)c1.
What is the InChIKey of methyl 3-bromo-5-(difluoromethoxy)-4-formylbenzoate?
The InChIKey is DBFANTUUPYZTOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrF2O4/c1-16-9(15)5-2-7(11)6(4-14)8(3-5)17-10(12)13/h2-4,10H,1H3.
What are the key properties of methyl 3-bromo-5-(difluoromethoxy)-4-formylbenzoate?
methyl 3-bromo-5-(difluoromethoxy)-4-formylbenzoate has a molecular weight of 309.06 g/mol, XLogP of 2.65, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-5-(difluoromethoxy)-4-formylbenzoate is sourced from PubChem (CID 171010649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).