methyl 5-(chloromethyl)-2-cyano-4-(trifluoromethyl)benzoate

C11H7ClF3NO2 — CID 134646488

IUPACmethyl 5-(chloromethyl)-2-cyano-4-(trifluoromethyl)benzoate
SMILESCOC(=O)c1cc(CCl)c(C(F)(F)F)cc1C#N
InChIInChI=1S/C11H7ClF3NO2/c1-18-10(17)8-2-6(4-12)9(11(13,14)15)3-7(8)5-16/h2-3H,4H2,1H3
InChIKeyNLLROJHZKQUJLH-UHFFFAOYSA-N
MW277.63 g/mol
LogP3.10
Rot. Bonds2

About methyl 5-(chloromethyl)-2-cyano-4-(trifluoromethyl)benzoate

methyl 5-(chloromethyl)-2-cyano-4-(trifluoromethyl)benzoate (PubChem CID 134646488) has the molecular formula C11H7ClF3NO2 and a molecular weight of 277.63 g/mol. Its IUPAC name is methyl 5-(chloromethyl)-2-cyano-4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Namemethyl 5-(chloromethyl)-2-cyano-4-(trifluoromethyl)benzoate
PubChem CID134646488
Molecular FormulaC11H7ClF3NO2
Molecular Weight277.63 g/mol
Exact Mass277.01
IUPAC Namemethyl 5-(chloromethyl)-2-cyano-4-(trifluoromethyl)benzoate
SMILESCOC(=O)c1cc(CCl)c(C(F)(F)F)cc1C#N
InChIInChI=1S/C11H7ClF3NO2/c1-18-10(17)8-2-6(4-12)9(11(13,14)15)3-7(8)5-16/h2-3H,4H2,1H3
InChIKeyNLLROJHZKQUJLH-UHFFFAOYSA-N
XLogP3.10
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.63
LogP ≤ 53.10
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-(chloromethyl)-5-cyano-4-(trifluoromethyl)benzoate
CID 134646434
methyl 5-(chloromethyl)-2-cyano-4-methoxybenzoate
CID 131373857
methyl 4-chloro-2-cyano-5-(trifluoromethyl)benzoate
CID 134646163
methyl 5-chloro-4-(chloromethyl)-2-cyanobenzoate
CID 131469104
methyl 5-(aminomethyl)-4-cyano-2-(trifluoromethyl)benzoate
CID 134645755
methyl 2-cyano-4-methyl-5-(trifluoromethyl)benzoate
CID 134648142
ethyl 2-cyano-5-ethyl-4-(trifluoromethyl)benzoate
CID 134643658
ethyl 5-(chloromethyl)-4-cyano-2-(trifluoromethyl)benzoate
CID 134651357
methyl 2-cyano-4-iodo-5-(trifluoromethyl)benzoate
CID 134647756
methyl 2-cyano-4,5-diethylbenzoate
CID 134614015
methyl 4-cyano-2-(hydroxymethyl)-5-(trifluoromethyl)benzoate
CID 134647548
methyl 4-(bromomethyl)-5-cyano-2-(trifluoromethyl)benzoate
CID 134646065

Frequently Asked Questions

What is the IUPAC name of methyl 5-(chloromethyl)-2-cyano-4-(trifluoromethyl)benzoate?
The IUPAC name of methyl 5-(chloromethyl)-2-cyano-4-(trifluoromethyl)benzoate (CID 134646488) is methyl 5-(chloromethyl)-2-cyano-4-(trifluoromethyl)benzoate.
What is the SMILES notation for methyl 5-(chloromethyl)-2-cyano-4-(trifluoromethyl)benzoate?
The canonical SMILES for methyl 5-(chloromethyl)-2-cyano-4-(trifluoromethyl)benzoate is COC(=O)c1cc(CCl)c(C(F)(F)F)cc1C#N.
What is the InChIKey of methyl 5-(chloromethyl)-2-cyano-4-(trifluoromethyl)benzoate?
The InChIKey is NLLROJHZKQUJLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClF3NO2/c1-18-10(17)8-2-6(4-12)9(11(13,14)15)3-7(8)5-16/h2-3H,4H2,1H3.
What are the key properties of methyl 5-(chloromethyl)-2-cyano-4-(trifluoromethyl)benzoate?
methyl 5-(chloromethyl)-2-cyano-4-(trifluoromethyl)benzoate has a molecular weight of 277.63 g/mol, XLogP of 3.10, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(chloromethyl)-2-cyano-4-(trifluoromethyl)benzoate is sourced from PubChem (CID 134646488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).