methyl 3-(aminomethyl)-4-cyano-2-(trifluoromethoxy)benzoate

C11H9F3N2O3 — CID 134645635

IUPACmethyl 3-(aminomethyl)-4-cyano-2-(trifluoromethoxy)benzoate
SMILESCOC(=O)c1ccc(C#N)c(CN)c1OC(F)(F)F
InChIInChI=1S/C11H9F3N2O3/c1-18-10(17)7-3-2-6(4-15)8(5-16)9(7)19-11(12,13)14/h2-3H,5,16H2,1H3
InChIKeyGIYVATNDACXIQI-UHFFFAOYSA-N
MW274.20 g/mol
LogP1.70
Rot. Bonds3

About methyl 3-(aminomethyl)-4-cyano-2-(trifluoromethoxy)benzoate

methyl 3-(aminomethyl)-4-cyano-2-(trifluoromethoxy)benzoate (PubChem CID 134645635) has the molecular formula C11H9F3N2O3 and a molecular weight of 274.20 g/mol. Its IUPAC name is methyl 3-(aminomethyl)-4-cyano-2-(trifluoromethoxy)benzoate.

Molecular Properties

Compound Namemethyl 3-(aminomethyl)-4-cyano-2-(trifluoromethoxy)benzoate
PubChem CID134645635
Molecular FormulaC11H9F3N2O3
Molecular Weight274.20 g/mol
Exact Mass274.06
IUPAC Namemethyl 3-(aminomethyl)-4-cyano-2-(trifluoromethoxy)benzoate
SMILESCOC(=O)c1ccc(C#N)c(CN)c1OC(F)(F)F
InChIInChI=1S/C11H9F3N2O3/c1-18-10(17)7-3-2-6(4-15)8(5-16)9(7)19-11(12,13)14/h2-3H,5,16H2,1H3
InChIKeyGIYVATNDACXIQI-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 4-cyano-3-(difluoromethyl)-2-(trifluoromethoxy)benzoate
CID 134647038
ethyl 3-(chloromethyl)-4-cyano-2-(trifluoromethoxy)benzoate
CID 134651257
methyl 4-cyano-2-sulfanyl-3-(trifluoromethoxy)benzoate
CID 134647943
methyl 4-cyano-3-nitro-2-(trifluoromethoxy)benzoate
CID 134648232
ethyl 4-cyano-3-methoxy-2-(trifluoromethoxy)benzoate
CID 134642160
methyl 3-(bromomethyl)-4-cyano-2-methoxybenzoate
CID 131299469
methyl 2-(aminomethyl)-3-cyano-4-(trifluoromethyl)benzoate
CID 134645533
methyl 3-(chloromethyl)-4-cyano-2-(trifluoromethyl)benzoate
CID 134646482
methyl 3-cyano-6-(hydroxymethyl)-2-(trifluoromethoxy)benzoate
CID 134647530
methyl 6-bromo-3-cyano-2-(trifluoromethoxy)benzoate
CID 134649517
6-(aminomethyl)-3-cyano-2-(trifluoromethoxy)benzoic acid
CID 134651948
methyl 5-(aminomethyl)-4-cyano-2-(trifluoromethyl)benzoate
CID 134645755

Frequently Asked Questions

What is the IUPAC name of methyl 3-(aminomethyl)-4-cyano-2-(trifluoromethoxy)benzoate?
The IUPAC name of methyl 3-(aminomethyl)-4-cyano-2-(trifluoromethoxy)benzoate (CID 134645635) is methyl 3-(aminomethyl)-4-cyano-2-(trifluoromethoxy)benzoate.
What is the SMILES notation for methyl 3-(aminomethyl)-4-cyano-2-(trifluoromethoxy)benzoate?
The canonical SMILES for methyl 3-(aminomethyl)-4-cyano-2-(trifluoromethoxy)benzoate is COC(=O)c1ccc(C#N)c(CN)c1OC(F)(F)F.
What is the InChIKey of methyl 3-(aminomethyl)-4-cyano-2-(trifluoromethoxy)benzoate?
The InChIKey is GIYVATNDACXIQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N2O3/c1-18-10(17)7-3-2-6(4-15)8(5-16)9(7)19-11(12,13)14/h2-3H,5,16H2,1H3.
What are the key properties of methyl 3-(aminomethyl)-4-cyano-2-(trifluoromethoxy)benzoate?
methyl 3-(aminomethyl)-4-cyano-2-(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)-4-cyano-2-(trifluoromethoxy)benzoate is sourced from PubChem (CID 134645635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).