methyl 3-(chloromethyl)-2-cyano-6-(trifluoromethoxy)benzoate

C11H7ClF3NO3 — CID 134646475

IUPACmethyl 3-(chloromethyl)-2-cyano-6-(trifluoromethoxy)benzoate
SMILESCOC(=O)c1c(OC(F)(F)F)ccc(CCl)c1C#N
InChIInChI=1S/C11H7ClF3NO3/c1-18-10(17)9-7(5-16)6(4-12)2-3-8(9)19-11(13,14)15/h2-3H,4H2,1H3
InChIKeyMQNYVFAGSXITFW-UHFFFAOYSA-N
MW293.63 g/mol
LogP2.98
Rot. Bonds3

About methyl 3-(chloromethyl)-2-cyano-6-(trifluoromethoxy)benzoate

methyl 3-(chloromethyl)-2-cyano-6-(trifluoromethoxy)benzoate (PubChem CID 134646475) has the molecular formula C11H7ClF3NO3 and a molecular weight of 293.63 g/mol. Its IUPAC name is methyl 3-(chloromethyl)-2-cyano-6-(trifluoromethoxy)benzoate.

Molecular Properties

Compound Namemethyl 3-(chloromethyl)-2-cyano-6-(trifluoromethoxy)benzoate
PubChem CID134646475
Molecular FormulaC11H7ClF3NO3
Molecular Weight293.63 g/mol
Exact Mass293.01
IUPAC Namemethyl 3-(chloromethyl)-2-cyano-6-(trifluoromethoxy)benzoate
SMILESCOC(=O)c1c(OC(F)(F)F)ccc(CCl)c1C#N
InChIInChI=1S/C11H7ClF3NO3/c1-18-10(17)9-7(5-16)6(4-12)2-3-8(9)19-11(13,14)15/h2-3H,4H2,1H3
InChIKeyMQNYVFAGSXITFW-UHFFFAOYSA-N
XLogP2.98
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.63
LogP ≤ 52.98
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 3-(aminomethyl)-2-cyano-6-(trifluoromethoxy)benzoate
CID 134645717
methyl 6-(chloromethyl)-2-cyano-3-ethylbenzoate
CID 131401645
methyl 6-cyano-2-hydroxy-3-(trifluoromethoxy)benzoate
CID 134647662
methyl 6-cyano-2-ethyl-3-(trifluoromethoxy)benzoate
CID 134613349
ethyl 2-cyano-6-ethyl-3-(trifluoromethoxy)benzoate
CID 134614915
methyl 2-amino-3-cyano-5-(trifluoromethoxy)pyridine-4-carboxylate
CID 133096925
methyl 4-(chloromethyl)-3-cyano-2-methylbenzoate
CID 131525230
methyl 3-cyano-4-(trifluoromethoxy)-2-(trifluoromethyl)benzoate
CID 134648154
methyl 3-bromo-2-cyano-4-(trifluoromethoxy)benzoate
CID 134645809
methyl 2-[4-(chloromethyl)-3-cyano-2-hydroxyphenyl]acetate
CID 131492554
ethyl 2-cyano-3-formyl-6-(trifluoromethoxy)benzoate
CID 134643532
methyl 2-cyano-4-(trifluoromethoxy)-3-(trifluoromethylsulfanyl)benzoate
CID 134648205

Frequently Asked Questions

What is the IUPAC name of methyl 3-(chloromethyl)-2-cyano-6-(trifluoromethoxy)benzoate?
The IUPAC name of methyl 3-(chloromethyl)-2-cyano-6-(trifluoromethoxy)benzoate (CID 134646475) is methyl 3-(chloromethyl)-2-cyano-6-(trifluoromethoxy)benzoate.
What is the SMILES notation for methyl 3-(chloromethyl)-2-cyano-6-(trifluoromethoxy)benzoate?
The canonical SMILES for methyl 3-(chloromethyl)-2-cyano-6-(trifluoromethoxy)benzoate is COC(=O)c1c(OC(F)(F)F)ccc(CCl)c1C#N.
What is the InChIKey of methyl 3-(chloromethyl)-2-cyano-6-(trifluoromethoxy)benzoate?
The InChIKey is MQNYVFAGSXITFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClF3NO3/c1-18-10(17)9-7(5-16)6(4-12)2-3-8(9)19-11(13,14)15/h2-3H,4H2,1H3.
What are the key properties of methyl 3-(chloromethyl)-2-cyano-6-(trifluoromethoxy)benzoate?
methyl 3-(chloromethyl)-2-cyano-6-(trifluoromethoxy)benzoate has a molecular weight of 293.63 g/mol, XLogP of 2.98, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(chloromethyl)-2-cyano-6-(trifluoromethoxy)benzoate is sourced from PubChem (CID 134646475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).