methyl 4-(bromomethyl)-2-cyano-6-(trifluoromethoxy)benzoate

C11H7BrF3NO3 — CID 134646062

IUPACmethyl 4-(bromomethyl)-2-cyano-6-(trifluoromethoxy)benzoate
SMILESCOC(=O)c1c(C#N)cc(CBr)cc1OC(F)(F)F
InChIInChI=1S/C11H7BrF3NO3/c1-18-10(17)9-7(5-16)2-6(4-12)3-8(9)19-11(13,14)15/h2-3H,4H2,1H3
InChIKeyFEWTYRMDFVASMJ-UHFFFAOYSA-N
MW338.08 g/mol
LogP3.14
Rot. Bonds3

About methyl 4-(bromomethyl)-2-cyano-6-(trifluoromethoxy)benzoate

methyl 4-(bromomethyl)-2-cyano-6-(trifluoromethoxy)benzoate (PubChem CID 134646062) has the molecular formula C11H7BrF3NO3 and a molecular weight of 338.08 g/mol. Its IUPAC name is methyl 4-(bromomethyl)-2-cyano-6-(trifluoromethoxy)benzoate.

Molecular Properties

Compound Namemethyl 4-(bromomethyl)-2-cyano-6-(trifluoromethoxy)benzoate
PubChem CID134646062
Molecular FormulaC11H7BrF3NO3
Molecular Weight338.08 g/mol
Exact Mass336.96
IUPAC Namemethyl 4-(bromomethyl)-2-cyano-6-(trifluoromethoxy)benzoate
SMILESCOC(=O)c1c(C#N)cc(CBr)cc1OC(F)(F)F
InChIInChI=1S/C11H7BrF3NO3/c1-18-10(17)9-7(5-16)2-6(4-12)3-8(9)19-11(13,14)15/h2-3H,4H2,1H3
InChIKeyFEWTYRMDFVASMJ-UHFFFAOYSA-N
XLogP3.14
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.08
LogP ≤ 53.14
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 4-chloro-2-cyano-6-(trifluoromethoxy)benzoate
CID 134646205
methyl 2-cyano-4-methoxy-6-(trifluoromethoxy)benzoate
CID 134647926
methyl 4-(bromomethyl)-2-chloro-6-cyanobenzoate
CID 131305909
methyl 4-(chloromethyl)-2-cyano-6-methoxybenzoate
CID 131373851
methyl 2-cyano-6-(difluoromethoxy)-4-(trifluoromethoxy)benzoate
CID 134646744
methyl 6-cyano-2-hydroxy-3-(trifluoromethoxy)benzoate
CID 134647662
methyl 6-cyano-2-ethyl-3-(trifluoromethoxy)benzoate
CID 134613349
methyl 3-cyano-4-hydroxy-5-(trifluoromethoxy)benzoate
CID 134647597
methyl 2-cyano-6-formyl-4-(trifluoromethoxy)benzoate
CID 134647364
methyl 3-cyano-4-iodo-5-(trifluoromethoxy)benzoate
CID 134649634
methyl 2-cyano-5-(hydroxymethyl)-3-(trifluoromethoxy)benzoate
CID 134647582
methyl 6-bromo-3-cyano-2-(trifluoromethoxy)benzoate
CID 134649517

Frequently Asked Questions

What is the IUPAC name of methyl 4-(bromomethyl)-2-cyano-6-(trifluoromethoxy)benzoate?
The IUPAC name of methyl 4-(bromomethyl)-2-cyano-6-(trifluoromethoxy)benzoate (CID 134646062) is methyl 4-(bromomethyl)-2-cyano-6-(trifluoromethoxy)benzoate.
What is the SMILES notation for methyl 4-(bromomethyl)-2-cyano-6-(trifluoromethoxy)benzoate?
The canonical SMILES for methyl 4-(bromomethyl)-2-cyano-6-(trifluoromethoxy)benzoate is COC(=O)c1c(C#N)cc(CBr)cc1OC(F)(F)F.
What is the InChIKey of methyl 4-(bromomethyl)-2-cyano-6-(trifluoromethoxy)benzoate?
The InChIKey is FEWTYRMDFVASMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrF3NO3/c1-18-10(17)9-7(5-16)2-6(4-12)3-8(9)19-11(13,14)15/h2-3H,4H2,1H3.
What are the key properties of methyl 4-(bromomethyl)-2-cyano-6-(trifluoromethoxy)benzoate?
methyl 4-(bromomethyl)-2-cyano-6-(trifluoromethoxy)benzoate has a molecular weight of 338.08 g/mol, XLogP of 3.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(bromomethyl)-2-cyano-6-(trifluoromethoxy)benzoate is sourced from PubChem (CID 134646062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).