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

C11H9F3N2O3 — CID 134645717

IUPACmethyl 3-(aminomethyl)-2-cyano-6-(trifluoromethoxy)benzoate
SMILESCOC(=O)c1c(OC(F)(F)F)ccc(CN)c1C#N
InChIInChI=1S/C11H9F3N2O3/c1-18-10(17)9-7(5-16)6(4-15)2-3-8(9)19-11(12,13)14/h2-3H,4,15H2,1H3
InChIKeyNPRIAQRTLVPARQ-UHFFFAOYSA-N
MW274.20 g/mol
LogP1.70
Rot. Bonds3

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

methyl 3-(aminomethyl)-2-cyano-6-(trifluoromethoxy)benzoate (PubChem CID 134645717) has the molecular formula C11H9F3N2O3 and a molecular weight of 274.20 g/mol. Its IUPAC name is methyl 3-(aminomethyl)-2-cyano-6-(trifluoromethoxy)benzoate.

Molecular Properties

Compound Namemethyl 3-(aminomethyl)-2-cyano-6-(trifluoromethoxy)benzoate
PubChem CID134645717
Molecular FormulaC11H9F3N2O3
Molecular Weight274.20 g/mol
Exact Mass274.06
IUPAC Namemethyl 3-(aminomethyl)-2-cyano-6-(trifluoromethoxy)benzoate
SMILESCOC(=O)c1c(OC(F)(F)F)ccc(CN)c1C#N
InChIInChI=1S/C11H9F3N2O3/c1-18-10(17)9-7(5-16)6(4-15)2-3-8(9)19-11(12,13)14/h2-3H,4,15H2,1H3
InChIKeyNPRIAQRTLVPARQ-UHFFFAOYSA-N
XLogP1.70
TPSA85.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.20
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-(chloromethyl)-2-cyano-6-(trifluoromethoxy)benzoate
CID 134646475
ethyl 2-cyano-6-ethyl-3-(trifluoromethoxy)benzoate
CID 134614915
methyl 2-amino-3-cyano-5-(trifluoromethoxy)pyridine-4-carboxylate
CID 133096925
ethyl 2-cyano-3-formyl-6-(trifluoromethoxy)benzoate
CID 134643532
methyl 6-cyano-2-hydroxy-3-(trifluoromethoxy)benzoate
CID 134647662
methyl 6-cyano-2-ethyl-3-(trifluoromethoxy)benzoate
CID 134613349
methyl 3-cyano-4-(trifluoromethoxy)-2-(trifluoromethyl)benzoate
CID 134648154
methyl 3-bromo-2-cyano-4-(trifluoromethoxy)benzoate
CID 134645809
methyl 2-[4-(aminomethyl)-3-cyano-2-methylphenyl]acetate
CID 134635184
methyl 4-(aminomethyl)-2-cyano-3-hydroxybenzoate
CID 131462429
ethyl 2-cyano-3-fluoro-4-(trifluoromethoxy)benzoate
CID 134641655
methyl 3-cyano-6-(hydroxymethyl)-2-(trifluoromethoxy)benzoate
CID 134647530

Frequently Asked Questions

What is the IUPAC name of methyl 3-(aminomethyl)-2-cyano-6-(trifluoromethoxy)benzoate?
The IUPAC name of methyl 3-(aminomethyl)-2-cyano-6-(trifluoromethoxy)benzoate (CID 134645717) is methyl 3-(aminomethyl)-2-cyano-6-(trifluoromethoxy)benzoate.
What is the SMILES notation for methyl 3-(aminomethyl)-2-cyano-6-(trifluoromethoxy)benzoate?
The canonical SMILES for methyl 3-(aminomethyl)-2-cyano-6-(trifluoromethoxy)benzoate is COC(=O)c1c(OC(F)(F)F)ccc(CN)c1C#N.
What is the InChIKey of methyl 3-(aminomethyl)-2-cyano-6-(trifluoromethoxy)benzoate?
The InChIKey is NPRIAQRTLVPARQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N2O3/c1-18-10(17)9-7(5-16)6(4-15)2-3-8(9)19-11(12,13)14/h2-3H,4,15H2,1H3.
What are the key properties of methyl 3-(aminomethyl)-2-cyano-6-(trifluoromethoxy)benzoate?
methyl 3-(aminomethyl)-2-cyano-6-(trifluoromethoxy)benzoate has a molecular weight of 274.20 g/mol, XLogP of 1.70, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(aminomethyl)-2-cyano-6-(trifluoromethoxy)benzoate is sourced from PubChem (CID 134645717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).