methyl 3-(bromomethyl)-2-cyano-5-(trifluoromethyl)benzoate

C11H7BrF3NO2 — CID 134645924

IUPACmethyl 3-(bromomethyl)-2-cyano-5-(trifluoromethyl)benzoate
SMILESCOC(=O)c1cc(C(F)(F)F)cc(CBr)c1C#N
InChIInChI=1S/C11H7BrF3NO2/c1-18-10(17)8-3-7(11(13,14)15)2-6(4-12)9(8)5-16/h2-3H,4H2,1H3
InChIKeyLUONKHZGFHVWBD-UHFFFAOYSA-N
MW322.08 g/mol
LogP3.26
Rot. Bonds2

About methyl 3-(bromomethyl)-2-cyano-5-(trifluoromethyl)benzoate

methyl 3-(bromomethyl)-2-cyano-5-(trifluoromethyl)benzoate (PubChem CID 134645924) has the molecular formula C11H7BrF3NO2 and a molecular weight of 322.08 g/mol. Its IUPAC name is methyl 3-(bromomethyl)-2-cyano-5-(trifluoromethyl)benzoate.

Molecular Properties

Compound Namemethyl 3-(bromomethyl)-2-cyano-5-(trifluoromethyl)benzoate
PubChem CID134645924
Molecular FormulaC11H7BrF3NO2
Molecular Weight322.08 g/mol
Exact Mass320.96
IUPAC Namemethyl 3-(bromomethyl)-2-cyano-5-(trifluoromethyl)benzoate
SMILESCOC(=O)c1cc(C(F)(F)F)cc(CBr)c1C#N
InChIInChI=1S/C11H7BrF3NO2/c1-18-10(17)8-3-7(11(13,14)15)2-6(4-12)9(8)5-16/h2-3H,4H2,1H3
InChIKeyLUONKHZGFHVWBD-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-cyano-3-ethyl-5-(trifluoromethyl)benzoate
CID 134647101
methyl 4-(bromomethyl)-5-cyano-2-(trifluoromethyl)benzoate
CID 134646065
methyl 3-ethyl-2-fluoro-5-(trifluoromethyl)benzoate
CID 59382635
methyl 3-(bromomethyl)-4-cyano-5-sulfanylbenzoate
CID 134646019
methyl 2-cyano-5-(trifluoromethyl)benzoate
CID 134648235
2-(2-bromoacetyl)-6-methyl-4-(trifluoromethyl)benzonitrile
CID 171028172
methyl 3-cyano-2-formyl-5-(trifluoromethyl)benzoate
CID 134647393
methyl 2-(bromomethyl)-5-cyano-4-sulfanylbenzoate
CID 134646010
2-(bromomethyl)-6-nitro-4-(trifluoromethyl)benzonitrile
CID 171025141
methyl 3-(chloromethyl)-2-cyano-5-fluorobenzoate
CID 131573959
methyl 4-(bromomethyl)-2-cyano-5-(trifluoromethylsulfanyl)benzoate
CID 134646046
methyl 3-cyano-2-(difluoromethyl)-6-(trifluoromethyl)pyridine-4-carboxylate
CID 133106210

Frequently Asked Questions

What is the IUPAC name of methyl 3-(bromomethyl)-2-cyano-5-(trifluoromethyl)benzoate?
The IUPAC name of methyl 3-(bromomethyl)-2-cyano-5-(trifluoromethyl)benzoate (CID 134645924) is methyl 3-(bromomethyl)-2-cyano-5-(trifluoromethyl)benzoate.
What is the SMILES notation for methyl 3-(bromomethyl)-2-cyano-5-(trifluoromethyl)benzoate?
The canonical SMILES for methyl 3-(bromomethyl)-2-cyano-5-(trifluoromethyl)benzoate is COC(=O)c1cc(C(F)(F)F)cc(CBr)c1C#N.
What is the InChIKey of methyl 3-(bromomethyl)-2-cyano-5-(trifluoromethyl)benzoate?
The InChIKey is LUONKHZGFHVWBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrF3NO2/c1-18-10(17)8-3-7(11(13,14)15)2-6(4-12)9(8)5-16/h2-3H,4H2,1H3.
What are the key properties of methyl 3-(bromomethyl)-2-cyano-5-(trifluoromethyl)benzoate?
methyl 3-(bromomethyl)-2-cyano-5-(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 3-(bromomethyl)-2-cyano-5-(trifluoromethyl)benzoate is sourced from PubChem (CID 134645924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).