2-bromo-6-(difluoromethoxy)-3-methylbenzaldehyde

C9H7BrF2O2 — CID 131351090

IUPAC2-bromo-6-(difluoromethoxy)-3-methylbenzaldehyde
SMILESCc1ccc(OC(F)F)c(C=O)c1Br
InChIInChI=1S/C9H7BrF2O2/c1-5-2-3-7(14-9(11)12)6(4-13)8(5)10/h2-4,9H,1H3
InChIKeySWBNOHBEPSLMJO-UHFFFAOYSA-N
MW265.05 g/mol
LogP3.17
Rot. Bonds3

About 2-bromo-6-(difluoromethoxy)-3-methylbenzaldehyde

2-bromo-6-(difluoromethoxy)-3-methylbenzaldehyde (PubChem CID 131351090) has the molecular formula C9H7BrF2O2 and a molecular weight of 265.05 g/mol. Its IUPAC name is 2-bromo-6-(difluoromethoxy)-3-methylbenzaldehyde.

Molecular Properties

Compound Name2-bromo-6-(difluoromethoxy)-3-methylbenzaldehyde
PubChem CID131351090
Molecular FormulaC9H7BrF2O2
Molecular Weight265.05 g/mol
Exact Mass263.96
IUPAC Name2-bromo-6-(difluoromethoxy)-3-methylbenzaldehyde
SMILESCc1ccc(OC(F)F)c(C=O)c1Br
InChIInChI=1S/C9H7BrF2O2/c1-5-2-3-7(14-9(11)12)6(4-13)8(5)10/h2-4,9H,1H3
InChIKeySWBNOHBEPSLMJO-UHFFFAOYSA-N
XLogP3.17
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.05
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-(difluoromethoxy)-3-methylbenzaldehyde?
The IUPAC name of 2-bromo-6-(difluoromethoxy)-3-methylbenzaldehyde (CID 131351090) is 2-bromo-6-(difluoromethoxy)-3-methylbenzaldehyde.
What is the SMILES notation for 2-bromo-6-(difluoromethoxy)-3-methylbenzaldehyde?
The canonical SMILES for 2-bromo-6-(difluoromethoxy)-3-methylbenzaldehyde is Cc1ccc(OC(F)F)c(C=O)c1Br.
What is the InChIKey of 2-bromo-6-(difluoromethoxy)-3-methylbenzaldehyde?
The InChIKey is SWBNOHBEPSLMJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrF2O2/c1-5-2-3-7(14-9(11)12)6(4-13)8(5)10/h2-4,9H,1H3.
What are the key properties of 2-bromo-6-(difluoromethoxy)-3-methylbenzaldehyde?
2-bromo-6-(difluoromethoxy)-3-methylbenzaldehyde has a molecular weight of 265.05 g/mol, XLogP of 3.17, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-(difluoromethoxy)-3-methylbenzaldehyde is sourced from PubChem (CID 131351090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).