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

C11H9F3N2O2 — CID 134645533

IUPACmethyl 2-(aminomethyl)-3-cyano-4-(trifluoromethyl)benzoate
SMILESCOC(=O)c1ccc(C(F)(F)F)c(C#N)c1CN
InChIInChI=1S/C11H9F3N2O2/c1-18-10(17)6-2-3-9(11(12,13)14)8(5-16)7(6)4-15/h2-3H,4,15H2,1H3
InChIKeyAJPDFCCMIAHAQG-UHFFFAOYSA-N
MW258.20 g/mol
LogP1.82
Rot. Bonds2

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

methyl 2-(aminomethyl)-3-cyano-4-(trifluoromethyl)benzoate (PubChem CID 134645533) has the molecular formula C11H9F3N2O2 and a molecular weight of 258.20 g/mol. Its IUPAC name is methyl 2-(aminomethyl)-3-cyano-4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Namemethyl 2-(aminomethyl)-3-cyano-4-(trifluoromethyl)benzoate
PubChem CID134645533
Molecular FormulaC11H9F3N2O2
Molecular Weight258.20 g/mol
Exact Mass258.06
IUPAC Namemethyl 2-(aminomethyl)-3-cyano-4-(trifluoromethyl)benzoate
SMILESCOC(=O)c1ccc(C(F)(F)F)c(C#N)c1CN
InChIInChI=1S/C11H9F3N2O2/c1-18-10(17)6-2-3-9(11(12,13)14)8(5-16)7(6)4-15/h2-3H,4,15H2,1H3
InChIKeyAJPDFCCMIAHAQG-UHFFFAOYSA-N
XLogP1.82
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.20
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-cyano-2-nitro-4-(trifluoromethyl)benzoate
CID 134648102
2-cyano-3-(trifluoromethyl)benzoic acid;methyl 2-cyano-3-(trifluoromethyl)benzoate
CID 159150897
methyl 5-(aminomethyl)-4-cyano-2-(trifluoromethyl)benzoate
CID 134645755
methyl 3-(aminomethyl)-4-cyano-2-(trifluoromethoxy)benzoate
CID 134645635
methyl 5-cyano-2-(trifluoromethyl)benzoate
CID 71060125
methyl 4-(aminomethyl)-2-cyano-3-hydroxybenzoate
CID 131462429
ethyl 2-[3-(aminomethyl)-2-cyano-4-(trifluoromethyl)phenyl]acetate
CID 134652362
methyl 2-(chloromethyl)-3-cyano-4-sulfanylbenzoate
CID 134649545
ethyl 3-chloro-2-cyano-4-(trifluoromethyl)benzoate
CID 134651109
3-cyano-2-fluoro-4-(trifluoromethyl)benzamide
CID 171015886
methyl 2-cyano-3-methyl-4-(trifluoromethylsulfanyl)benzoate
CID 134648191
methyl 2-iodo-3,4-bis(trifluoromethyl)benzoate
CID 134638396

Frequently Asked Questions

What is the IUPAC name of methyl 2-(aminomethyl)-3-cyano-4-(trifluoromethyl)benzoate?
The IUPAC name of methyl 2-(aminomethyl)-3-cyano-4-(trifluoromethyl)benzoate (CID 134645533) is methyl 2-(aminomethyl)-3-cyano-4-(trifluoromethyl)benzoate.
What is the SMILES notation for methyl 2-(aminomethyl)-3-cyano-4-(trifluoromethyl)benzoate?
The canonical SMILES for methyl 2-(aminomethyl)-3-cyano-4-(trifluoromethyl)benzoate is COC(=O)c1ccc(C(F)(F)F)c(C#N)c1CN.
What is the InChIKey of methyl 2-(aminomethyl)-3-cyano-4-(trifluoromethyl)benzoate?
The InChIKey is AJPDFCCMIAHAQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N2O2/c1-18-10(17)6-2-3-9(11(12,13)14)8(5-16)7(6)4-15/h2-3H,4,15H2,1H3.
What are the key properties of methyl 2-(aminomethyl)-3-cyano-4-(trifluoromethyl)benzoate?
methyl 2-(aminomethyl)-3-cyano-4-(trifluoromethyl)benzoate has a molecular weight of 258.20 g/mol, XLogP of 1.82, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(aminomethyl)-3-cyano-4-(trifluoromethyl)benzoate is sourced from PubChem (CID 134645533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).