methyl 4-amino-5-methoxy-2-(trifluoromethyl)benzoate

C10H10F3NO3 — CID 67254453

IUPACmethyl 4-amino-5-methoxy-2-(trifluoromethyl)benzoate
SMILESCOC(=O)c1cc(OC)c(N)cc1C(F)(F)F
InChIInChI=1S/C10H10F3NO3/c1-16-8-3-5(9(15)17-2)6(4-7(8)14)10(11,12)13/h3-4H,14H2,1-2H3
InChIKeyXWIRJDBEVKFRIH-UHFFFAOYSA-N
MW249.19 g/mol
LogP2.08
Rot. Bonds2

About methyl 4-amino-5-methoxy-2-(trifluoromethyl)benzoate

methyl 4-amino-5-methoxy-2-(trifluoromethyl)benzoate (PubChem CID 67254453) has the molecular formula C10H10F3NO3 and a molecular weight of 249.19 g/mol. Its IUPAC name is methyl 4-amino-5-methoxy-2-(trifluoromethyl)benzoate.

Molecular Properties

Compound Namemethyl 4-amino-5-methoxy-2-(trifluoromethyl)benzoate
PubChem CID67254453
Molecular FormulaC10H10F3NO3
Molecular Weight249.19 g/mol
Exact Mass249.06
IUPAC Namemethyl 4-amino-5-methoxy-2-(trifluoromethyl)benzoate
SMILESCOC(=O)c1cc(OC)c(N)cc1C(F)(F)F
InChIInChI=1S/C10H10F3NO3/c1-16-8-3-5(9(15)17-2)6(4-7(8)14)10(11,12)13/h3-4H,14H2,1-2H3
InChIKeyXWIRJDBEVKFRIH-UHFFFAOYSA-N
XLogP2.08
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.19
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4,5-dimethoxy-2-(trifluoromethyl)benzoate
CID 171032673
methyl 2,5-diamino-4-methoxybenzoate
CID 171030789
2-methoxy-5-(trifluoromethyl)benzene-1,4-diamine
CID 162535431
methyl 4-bromo-2,5-bis(trifluoromethyl)benzoate
CID 18925692
methyl 4-fluoro-5-hydroxy-2-(trifluoromethyl)benzoate
CID 131318354
methyl 5-iodo-4-methyl-2-(trifluoromethyl)benzoate
CID 142587775
methyl 4-cyano-5-(trifluoromethoxy)-2-(trifluoromethyl)benzoate
CID 134648198
methyl 2-amino-5-(4-aminophenyl)-4-(trifluoromethyl)benzoate
CID 67976976
ethyl 6,7-dimethoxy-3-(trifluoromethyl)naphthalene-2-carboxylate
CID 166521299
methyl 2-amino-5-(4-cyanophenyl)-4-(trifluoromethyl)benzoate
CID 11965699
ethyl 4-cyano-5-methoxy-2-(trifluoromethyl)benzoate
CID 134640970
methyl 4-methoxy-3-(trifluoromethyl)benzoate
CID 19360538

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-5-methoxy-2-(trifluoromethyl)benzoate?
The IUPAC name of methyl 4-amino-5-methoxy-2-(trifluoromethyl)benzoate (CID 67254453) is methyl 4-amino-5-methoxy-2-(trifluoromethyl)benzoate.
What is the SMILES notation for methyl 4-amino-5-methoxy-2-(trifluoromethyl)benzoate?
The canonical SMILES for methyl 4-amino-5-methoxy-2-(trifluoromethyl)benzoate is COC(=O)c1cc(OC)c(N)cc1C(F)(F)F.
What is the InChIKey of methyl 4-amino-5-methoxy-2-(trifluoromethyl)benzoate?
The InChIKey is XWIRJDBEVKFRIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3NO3/c1-16-8-3-5(9(15)17-2)6(4-7(8)14)10(11,12)13/h3-4H,14H2,1-2H3.
What are the key properties of methyl 4-amino-5-methoxy-2-(trifluoromethyl)benzoate?
methyl 4-amino-5-methoxy-2-(trifluoromethyl)benzoate has a molecular weight of 249.19 g/mol, XLogP of 2.08, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-5-methoxy-2-(trifluoromethyl)benzoate is sourced from PubChem (CID 67254453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).