methyl 2-(bromomethyl)-6-cyano-3-(difluoromethoxy)benzoate

C11H8BrF2NO3 — CID 134645930

IUPACmethyl 2-(bromomethyl)-6-cyano-3-(difluoromethoxy)benzoate
SMILESCOC(=O)c1c(C#N)ccc(OC(F)F)c1CBr
InChIInChI=1S/C11H8BrF2NO3/c1-17-10(16)9-6(5-15)2-3-8(7(9)4-12)18-11(13)14/h2-3,11H,4H2,1H3
InChIKeyHLJFTWQYQKUMAA-UHFFFAOYSA-N
MW320.09 g/mol
LogP2.84
Rot. Bonds4

About methyl 2-(bromomethyl)-6-cyano-3-(difluoromethoxy)benzoate

methyl 2-(bromomethyl)-6-cyano-3-(difluoromethoxy)benzoate (PubChem CID 134645930) has the molecular formula C11H8BrF2NO3 and a molecular weight of 320.09 g/mol. Its IUPAC name is methyl 2-(bromomethyl)-6-cyano-3-(difluoromethoxy)benzoate.

Molecular Properties

Compound Namemethyl 2-(bromomethyl)-6-cyano-3-(difluoromethoxy)benzoate
PubChem CID134645930
Molecular FormulaC11H8BrF2NO3
Molecular Weight320.09 g/mol
Exact Mass318.97
IUPAC Namemethyl 2-(bromomethyl)-6-cyano-3-(difluoromethoxy)benzoate
SMILESCOC(=O)c1c(C#N)ccc(OC(F)F)c1CBr
InChIInChI=1S/C11H8BrF2NO3/c1-17-10(16)9-6(5-15)2-3-8(7(9)4-12)18-11(13)14/h2-3,11H,4H2,1H3
InChIKeyHLJFTWQYQKUMAA-UHFFFAOYSA-N
XLogP2.84
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.09
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2-(bromomethyl)-6-cyano-3-(difluoromethoxy)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-(bromomethyl)-6-cyano-3-(difluoromethoxy)benzoate
CID 134650617
methyl 2-(bromomethyl)-6-cyano-3-(difluoromethyl)benzoate
CID 134645913
methyl 2-(bromomethyl)-6-chloro-3-(difluoromethoxy)benzoate
CID 171012622
methyl 3-cyano-6-(difluoromethoxy)-2-(difluoromethyl)benzoate
CID 134646520
methyl 2-(bromomethyl)-6-cyano-3-(trifluoromethyl)benzoate
CID 134646028
methyl 4-(bromomethyl)-5-cyano-2-(difluoromethoxy)benzoate
CID 134645971
methyl 2-cyano-6-(difluoromethoxy)-3-methoxybenzoate
CID 134646239
methyl 6-cyano-2,3-diethylbenzoate
CID 134613355
methyl 6-cyano-2-ethyl-3-(trifluoromethoxy)benzoate
CID 134613349
methyl 2-cyano-4-(difluoromethoxy)-3-(hydroxymethyl)benzoate
CID 134646581
methyl 2-cyano-6-(difluoromethoxy)-3-formylbenzoate
CID 134649553
2-[3-cyano-6-(difluoromethoxy)-2-ethylphenyl]acetic acid
CID 135742929

Frequently Asked Questions

What is the IUPAC name of methyl 2-(bromomethyl)-6-cyano-3-(difluoromethoxy)benzoate?
The IUPAC name of methyl 2-(bromomethyl)-6-cyano-3-(difluoromethoxy)benzoate (CID 134645930) is methyl 2-(bromomethyl)-6-cyano-3-(difluoromethoxy)benzoate.
What is the SMILES notation for methyl 2-(bromomethyl)-6-cyano-3-(difluoromethoxy)benzoate?
The canonical SMILES for methyl 2-(bromomethyl)-6-cyano-3-(difluoromethoxy)benzoate is COC(=O)c1c(C#N)ccc(OC(F)F)c1CBr.
What is the InChIKey of methyl 2-(bromomethyl)-6-cyano-3-(difluoromethoxy)benzoate?
The InChIKey is HLJFTWQYQKUMAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrF2NO3/c1-17-10(16)9-6(5-15)2-3-8(7(9)4-12)18-11(13)14/h2-3,11H,4H2,1H3.
What are the key properties of methyl 2-(bromomethyl)-6-cyano-3-(difluoromethoxy)benzoate?
methyl 2-(bromomethyl)-6-cyano-3-(difluoromethoxy)benzoate has a molecular weight of 320.09 g/mol, XLogP of 2.84, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(bromomethyl)-6-cyano-3-(difluoromethoxy)benzoate is sourced from PubChem (CID 134645930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).