methyl 4-(bromomethyl)-5-cyano-2-(difluoromethoxy)benzoate

C11H8BrF2NO3 — CID 134645971

IUPACmethyl 4-(bromomethyl)-5-cyano-2-(difluoromethoxy)benzoate
SMILESCOC(=O)c1cc(C#N)c(CBr)cc1OC(F)F
InChIInChI=1S/C11H8BrF2NO3/c1-17-10(16)8-2-7(5-15)6(4-12)3-9(8)18-11(13)14/h2-3,11H,4H2,1H3
InChIKeySJLBOVZNWLOLCF-UHFFFAOYSA-N
MW320.09 g/mol
LogP2.84
Rot. Bonds4

About methyl 4-(bromomethyl)-5-cyano-2-(difluoromethoxy)benzoate

methyl 4-(bromomethyl)-5-cyano-2-(difluoromethoxy)benzoate (PubChem CID 134645971) has the molecular formula C11H8BrF2NO3 and a molecular weight of 320.09 g/mol. Its IUPAC name is methyl 4-(bromomethyl)-5-cyano-2-(difluoromethoxy)benzoate.

Molecular Properties

Compound Namemethyl 4-(bromomethyl)-5-cyano-2-(difluoromethoxy)benzoate
PubChem CID134645971
Molecular FormulaC11H8BrF2NO3
Molecular Weight320.09 g/mol
Exact Mass318.97
IUPAC Namemethyl 4-(bromomethyl)-5-cyano-2-(difluoromethoxy)benzoate
SMILESCOC(=O)c1cc(C#N)c(CBr)cc1OC(F)F
InChIInChI=1S/C11H8BrF2NO3/c1-17-10(16)8-2-7(5-15)6(4-12)3-9(8)18-11(13)14/h2-3,11H,4H2,1H3
InChIKeySJLBOVZNWLOLCF-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'}

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Related Compounds

methyl 5-(chloromethyl)-4-cyano-2-(difluoromethoxy)benzoate
CID 134646289
methyl 5-cyano-2-(difluoromethoxy)-4-methylbenzoate
CID 134646721
methyl 5-(bromomethyl)-2-(difluoromethoxy)-4-fluorobenzoate
CID 171016355
methyl 4-(bromomethyl)-5-cyano-2-(trifluoromethyl)benzoate
CID 134646065
methyl 5-cyano-4-ethyl-2-methoxybenzoate
CID 134613373
methyl 2-cyano-5-(difluoromethoxy)-4-fluorobenzoate
CID 134646530
methyl 2-(bromomethyl)-6-cyano-3-(difluoromethoxy)benzoate
CID 134645930
methyl 2-(bromomethyl)-5-cyano-4-sulfanylbenzoate
CID 134646010
methyl 5-(bromomethyl)-2-cyano-4-methoxybenzoate
CID 131569044
methyl 4-(bromomethyl)-2-cyano-5-(trifluoromethylsulfanyl)benzoate
CID 134646046
5-acetyl-2-(difluoromethoxy)-4-ethylbenzonitrile
CID 171030848
methyl 2-cyano-5-(difluoromethoxy)-4-formylbenzoate
CID 134646562

Frequently Asked Questions

What is the IUPAC name of methyl 4-(bromomethyl)-5-cyano-2-(difluoromethoxy)benzoate?
The IUPAC name of methyl 4-(bromomethyl)-5-cyano-2-(difluoromethoxy)benzoate (CID 134645971) is methyl 4-(bromomethyl)-5-cyano-2-(difluoromethoxy)benzoate.
What is the SMILES notation for methyl 4-(bromomethyl)-5-cyano-2-(difluoromethoxy)benzoate?
The canonical SMILES for methyl 4-(bromomethyl)-5-cyano-2-(difluoromethoxy)benzoate is COC(=O)c1cc(C#N)c(CBr)cc1OC(F)F.
What is the InChIKey of methyl 4-(bromomethyl)-5-cyano-2-(difluoromethoxy)benzoate?
The InChIKey is SJLBOVZNWLOLCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrF2NO3/c1-17-10(16)8-2-7(5-15)6(4-12)3-9(8)18-11(13)14/h2-3,11H,4H2,1H3.
What are the key properties of methyl 4-(bromomethyl)-5-cyano-2-(difluoromethoxy)benzoate?
methyl 4-(bromomethyl)-5-cyano-2-(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 4-(bromomethyl)-5-cyano-2-(difluoromethoxy)benzoate is sourced from PubChem (CID 134645971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).