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

C11H8BrF2NO2 — CID 134645913

IUPACmethyl 2-(bromomethyl)-6-cyano-3-(difluoromethyl)benzoate
SMILESCOC(=O)c1c(C#N)ccc(C(F)F)c1CBr
InChIInChI=1S/C11H8BrF2NO2/c1-17-11(16)9-6(5-15)2-3-7(10(13)14)8(9)4-12/h2-3,10H,4H2,1H3
InChIKeyVFYMHSONWHPONW-UHFFFAOYSA-N
MW304.09 g/mol
LogP3.18
Rot. Bonds3

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

methyl 2-(bromomethyl)-6-cyano-3-(difluoromethyl)benzoate (PubChem CID 134645913) has the molecular formula C11H8BrF2NO2 and a molecular weight of 304.09 g/mol. Its IUPAC name is methyl 2-(bromomethyl)-6-cyano-3-(difluoromethyl)benzoate.

Molecular Properties

Compound Namemethyl 2-(bromomethyl)-6-cyano-3-(difluoromethyl)benzoate
PubChem CID134645913
Molecular FormulaC11H8BrF2NO2
Molecular Weight304.09 g/mol
Exact Mass302.97
IUPAC Namemethyl 2-(bromomethyl)-6-cyano-3-(difluoromethyl)benzoate
SMILESCOC(=O)c1c(C#N)ccc(C(F)F)c1CBr
InChIInChI=1S/C11H8BrF2NO2/c1-17-11(16)9-6(5-15)2-3-7(10(13)14)8(9)4-12/h2-3,10H,4H2,1H3
InChIKeyVFYMHSONWHPONW-UHFFFAOYSA-N
XLogP3.18
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.09
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(bromomethyl)-6-cyano-3-(difluoromethoxy)benzoate
CID 134645930
methyl 2-(bromomethyl)-6-cyano-3-(trifluoromethyl)benzoate
CID 134646028
ethyl 6-cyano-3-(difluoromethyl)-2-(hydroxymethyl)benzoate
CID 134645280
methyl 6-cyano-2,3-diethylbenzoate
CID 134613355
methyl 3-(aminomethyl)-6-cyano-2-(difluoromethyl)benzoate
CID 134634862
ethyl 2-(bromomethyl)-6-cyano-3-(difluoromethoxy)benzoate
CID 134650617
ethyl 2-(bromomethyl)-6-cyano-3-fluorobenzoate
CID 131603060
methyl 3-(aminomethyl)-6-cyano-2-ethylbenzoate
CID 134613829
methyl 3-(bromomethyl)-4-cyano-2-ethylbenzoate
CID 131466816
methyl 3-(bromomethyl)-4-cyano-2-methoxybenzoate
CID 131299469
methyl 6-cyano-3-fluoro-2-methylbenzoate
CID 130925173
ethyl 2-[3-cyano-6-(difluoromethyl)-2-hydroxyphenyl]acetate
CID 134654833

Frequently Asked Questions

What is the IUPAC name of methyl 2-(bromomethyl)-6-cyano-3-(difluoromethyl)benzoate?
The IUPAC name of methyl 2-(bromomethyl)-6-cyano-3-(difluoromethyl)benzoate (CID 134645913) is methyl 2-(bromomethyl)-6-cyano-3-(difluoromethyl)benzoate.
What is the SMILES notation for methyl 2-(bromomethyl)-6-cyano-3-(difluoromethyl)benzoate?
The canonical SMILES for methyl 2-(bromomethyl)-6-cyano-3-(difluoromethyl)benzoate is COC(=O)c1c(C#N)ccc(C(F)F)c1CBr.
What is the InChIKey of methyl 2-(bromomethyl)-6-cyano-3-(difluoromethyl)benzoate?
The InChIKey is VFYMHSONWHPONW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrF2NO2/c1-17-11(16)9-6(5-15)2-3-7(10(13)14)8(9)4-12/h2-3,10H,4H2,1H3.
What are the key properties of methyl 2-(bromomethyl)-6-cyano-3-(difluoromethyl)benzoate?
methyl 2-(bromomethyl)-6-cyano-3-(difluoromethyl)benzoate has a molecular weight of 304.09 g/mol, XLogP of 3.18, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(bromomethyl)-6-cyano-3-(difluoromethyl)benzoate is sourced from PubChem (CID 134645913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).