methyl 5-bromo-2-(difluoromethoxy)-4-formylbenzoate

C10H7BrF2O4 — CID 171011223

IUPACmethyl 5-bromo-2-(difluoromethoxy)-4-formylbenzoate
SMILESCOC(=O)c1cc(Br)c(C=O)cc1OC(F)F
InChIInChI=1S/C10H7BrF2O4/c1-16-9(15)6-3-7(11)5(4-14)2-8(6)17-10(12)13/h2-4,10H,1H3
InChIKeyGXRQSFDJDAYMDB-UHFFFAOYSA-N
MW309.06 g/mol
LogP2.65
Rot. Bonds4

About methyl 5-bromo-2-(difluoromethoxy)-4-formylbenzoate

methyl 5-bromo-2-(difluoromethoxy)-4-formylbenzoate (PubChem CID 171011223) has the molecular formula C10H7BrF2O4 and a molecular weight of 309.06 g/mol. Its IUPAC name is methyl 5-bromo-2-(difluoromethoxy)-4-formylbenzoate.

Molecular Properties

Compound Namemethyl 5-bromo-2-(difluoromethoxy)-4-formylbenzoate
PubChem CID171011223
Molecular FormulaC10H7BrF2O4
Molecular Weight309.06 g/mol
Exact Mass307.95
IUPAC Namemethyl 5-bromo-2-(difluoromethoxy)-4-formylbenzoate
SMILESCOC(=O)c1cc(Br)c(C=O)cc1OC(F)F
InChIInChI=1S/C10H7BrF2O4/c1-16-9(15)6-3-7(11)5(4-14)2-8(6)17-10(12)13/h2-4,10H,1H3
InChIKeyGXRQSFDJDAYMDB-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 3-bromo-5-(difluoromethoxy)-4-formylbenzoate
CID 171010649
methyl 4,5-dichloro-2-(difluoromethoxy)benzoate
CID 121228224
methyl 2-cyano-5-(difluoromethoxy)-4-formylbenzoate
CID 134646562
2-(difluoromethoxy)-5-fluoro-4-formylbenzoic acid
CID 171026124
4-acetyl-5-(difluoromethoxy)-2-methylbenzaldehyde
CID 171032064
methyl 5-(bromomethyl)-2-(difluoromethoxy)-4-fluorobenzoate
CID 171016355
dimethyl 4-(difluoromethoxy)benzene-1,3-dicarboxylate
CID 173255270
methyl 2-bromo-4-formyl-5-hydroxybenzoate
CID 90036125
methyl (2R)-2-(5-bromo-4-formyl-2-methoxyphenoxy)propanoate
CID 42573582
methyl 5-cyano-2-(difluoromethoxy)-4-methylbenzoate
CID 134646721
4,5-dibromo-2-(difluoromethoxy)benzamide
CID 118851773
methyl 4-(bromomethyl)-5-cyano-2-(difluoromethoxy)benzoate
CID 134645971

Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-2-(difluoromethoxy)-4-formylbenzoate?
The IUPAC name of methyl 5-bromo-2-(difluoromethoxy)-4-formylbenzoate (CID 171011223) is methyl 5-bromo-2-(difluoromethoxy)-4-formylbenzoate.
What is the SMILES notation for methyl 5-bromo-2-(difluoromethoxy)-4-formylbenzoate?
The canonical SMILES for methyl 5-bromo-2-(difluoromethoxy)-4-formylbenzoate is COC(=O)c1cc(Br)c(C=O)cc1OC(F)F.
What is the InChIKey of methyl 5-bromo-2-(difluoromethoxy)-4-formylbenzoate?
The InChIKey is GXRQSFDJDAYMDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrF2O4/c1-16-9(15)6-3-7(11)5(4-14)2-8(6)17-10(12)13/h2-4,10H,1H3.
What are the key properties of methyl 5-bromo-2-(difluoromethoxy)-4-formylbenzoate?
methyl 5-bromo-2-(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 5-bromo-2-(difluoromethoxy)-4-formylbenzoate is sourced from PubChem (CID 171011223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).