ethyl 2-amino-3-methyl-6-(trifluoromethyl)benzoate

C11H12F3NO2 — CID 79242596

IUPACethyl 2-amino-3-methyl-6-(trifluoromethyl)benzoate
SMILESCCOC(=O)c1c(C(F)(F)F)ccc(C)c1N
InChIInChI=1S/C11H12F3NO2/c1-3-17-10(16)8-7(11(12,13)14)5-4-6(2)9(8)15/h4-5H,3,15H2,1-2H3
InChIKeyWCRWMKIGCURJOL-UHFFFAOYSA-N
MW247.22 g/mol
LogP2.77
Rot. Bonds2

About ethyl 2-amino-3-methyl-6-(trifluoromethyl)benzoate

ethyl 2-amino-3-methyl-6-(trifluoromethyl)benzoate (PubChem CID 79242596) has the molecular formula C11H12F3NO2 and a molecular weight of 247.22 g/mol. Its IUPAC name is ethyl 2-amino-3-methyl-6-(trifluoromethyl)benzoate.

Molecular Properties

Compound Nameethyl 2-amino-3-methyl-6-(trifluoromethyl)benzoate
PubChem CID79242596
Molecular FormulaC11H12F3NO2
Molecular Weight247.22 g/mol
Exact Mass247.08
IUPAC Nameethyl 2-amino-3-methyl-6-(trifluoromethyl)benzoate
SMILESCCOC(=O)c1c(C(F)(F)F)ccc(C)c1N
InChIInChI=1S/C11H12F3NO2/c1-3-17-10(16)8-7(11(12,13)14)5-4-6(2)9(8)15/h4-5H,3,15H2,1-2H3
InChIKeyWCRWMKIGCURJOL-UHFFFAOYSA-N
XLogP2.77
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.22
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

ethyl 2,3-difluoro-6-(trifluoromethyl)benzoate
CID 18792115
ethyl 3-chloro-2,6-bis(trifluoromethyl)benzoate
CID 167314000
ethyl 2-amino-6-iodo-3-methylbenzoate
CID 102741909
ethyl 6-bromo-2-fluoro-3-(trifluoromethyl)benzoate
CID 137345888
ethyl 3-cyano-2-(hydroxymethyl)-6-(trifluoromethyl)benzoate
CID 134644098
ethyl 2,3,6-trifluoro-4-(trifluoromethyl)benzoate
CID 170871947
ethyl 2-(2-oxopropyl)-6-(trifluoromethyl)benzoate
CID 134640898
ethyl 3-amino-2-(difluoromethyl)-5-(trifluoromethyl)pyridine-4-carboxylate
CID 134673697
tert-butyl 2-amino-3,6-bis(trifluoromethyl)benzoate
CID 133057270
ethyl 3-fluoro-4-(trifluoromethyl)benzoate
CID 46311389
ethyl 2,3,6-trimethylbenzoate
CID 13126297
ethyl 5-amino-3-(trifluoromethyl)-1H-pyrrole-2-carboxylate
CID 141269481

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-3-methyl-6-(trifluoromethyl)benzoate?
The IUPAC name of ethyl 2-amino-3-methyl-6-(trifluoromethyl)benzoate (CID 79242596) is ethyl 2-amino-3-methyl-6-(trifluoromethyl)benzoate.
What is the SMILES notation for ethyl 2-amino-3-methyl-6-(trifluoromethyl)benzoate?
The canonical SMILES for ethyl 2-amino-3-methyl-6-(trifluoromethyl)benzoate is CCOC(=O)c1c(C(F)(F)F)ccc(C)c1N.
What is the InChIKey of ethyl 2-amino-3-methyl-6-(trifluoromethyl)benzoate?
The InChIKey is WCRWMKIGCURJOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO2/c1-3-17-10(16)8-7(11(12,13)14)5-4-6(2)9(8)15/h4-5H,3,15H2,1-2H3.
What are the key properties of ethyl 2-amino-3-methyl-6-(trifluoromethyl)benzoate?
ethyl 2-amino-3-methyl-6-(trifluoromethyl)benzoate has a molecular weight of 247.22 g/mol, XLogP of 2.77, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-3-methyl-6-(trifluoromethyl)benzoate is sourced from PubChem (CID 79242596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).