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

C11H7BrF3NO2 — CID 134646028

IUPACmethyl 2-(bromomethyl)-6-cyano-3-(trifluoromethyl)benzoate
SMILESCOC(=O)c1c(C#N)ccc(C(F)(F)F)c1CBr
InChIInChI=1S/C11H7BrF3NO2/c1-18-10(17)9-6(5-16)2-3-8(7(9)4-12)11(13,14)15/h2-3H,4H2,1H3
InChIKeyYYUBLYQFTUWXQY-UHFFFAOYSA-N
MW322.08 g/mol
LogP3.26
Rot. Bonds2

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

methyl 2-(bromomethyl)-6-cyano-3-(trifluoromethyl)benzoate (PubChem CID 134646028) has the molecular formula C11H7BrF3NO2 and a molecular weight of 322.08 g/mol. Its IUPAC name is methyl 2-(bromomethyl)-6-cyano-3-(trifluoromethyl)benzoate.

Molecular Properties

Compound Namemethyl 2-(bromomethyl)-6-cyano-3-(trifluoromethyl)benzoate
PubChem CID134646028
Molecular FormulaC11H7BrF3NO2
Molecular Weight322.08 g/mol
Exact Mass320.96
IUPAC Namemethyl 2-(bromomethyl)-6-cyano-3-(trifluoromethyl)benzoate
SMILESCOC(=O)c1c(C#N)ccc(C(F)(F)F)c1CBr
InChIInChI=1S/C11H7BrF3NO2/c1-18-10(17)9-6(5-16)2-3-8(7(9)4-12)11(13,14)15/h2-3H,4H2,1H3
InChIKeyYYUBLYQFTUWXQY-UHFFFAOYSA-N
XLogP3.26
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.08
LogP ≤ 53.26
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-(difluoromethyl)benzoate
CID 134645913
methyl 2-(bromomethyl)-6-cyano-3-(difluoromethoxy)benzoate
CID 134645930
methyl 3-cyano-2-nitro-6-(trifluoromethyl)benzoate
CID 134648105
methyl 6-cyano-2,3-diethylbenzoate
CID 134613355
methyl 6-cyano-2-ethyl-3-(trifluoromethoxy)benzoate
CID 134613349
methyl 4-(bromomethyl)-5-cyano-2-(trifluoromethyl)benzoate
CID 134646065
methyl 6-(bromomethyl)-3-cyano-2-(trifluoromethylsulfanyl)benzoate
CID 134646051
ethyl 2-(bromomethyl)-6-cyano-3-fluorobenzoate
CID 131603060
ethyl 3-cyano-2-(hydroxymethyl)-6-(trifluoromethyl)benzoate
CID 134644098
methyl 3-(aminomethyl)-6-cyano-2-ethylbenzoate
CID 134613829
methyl 2-cyano-4-sulfanyl-6-(trifluoromethyl)benzoate
CID 134647850
methyl 3-(bromomethyl)-4-cyano-2-ethylbenzoate
CID 131466816

Frequently Asked Questions

What is the IUPAC name of methyl 2-(bromomethyl)-6-cyano-3-(trifluoromethyl)benzoate?
The IUPAC name of methyl 2-(bromomethyl)-6-cyano-3-(trifluoromethyl)benzoate (CID 134646028) is methyl 2-(bromomethyl)-6-cyano-3-(trifluoromethyl)benzoate.
What is the SMILES notation for methyl 2-(bromomethyl)-6-cyano-3-(trifluoromethyl)benzoate?
The canonical SMILES for methyl 2-(bromomethyl)-6-cyano-3-(trifluoromethyl)benzoate is COC(=O)c1c(C#N)ccc(C(F)(F)F)c1CBr.
What is the InChIKey of methyl 2-(bromomethyl)-6-cyano-3-(trifluoromethyl)benzoate?
The InChIKey is YYUBLYQFTUWXQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrF3NO2/c1-18-10(17)9-6(5-16)2-3-8(7(9)4-12)11(13,14)15/h2-3H,4H2,1H3.
What are the key properties of methyl 2-(bromomethyl)-6-cyano-3-(trifluoromethyl)benzoate?
methyl 2-(bromomethyl)-6-cyano-3-(trifluoromethyl)benzoate has a molecular weight of 322.08 g/mol, XLogP of 3.26, 2 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-(trifluoromethyl)benzoate is sourced from PubChem (CID 134646028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).