methyl 2-amino-4-(trifluoromethyl)benzoate

C9H8F3NO2 — CID 12601886

IUPACmethyl 2-amino-4-(trifluoromethyl)benzoate
SMILESCOC(=O)c1ccc(C(F)(F)F)cc1N
InChIInChI=1S/C9H8F3NO2/c1-15-8(14)6-3-2-5(4-7(6)13)9(10,11)12/h2-4H,13H2,1H3
InChIKeyDZICUHOFOOPVFM-UHFFFAOYSA-N
MW219.16 g/mol
LogP2.07
Rot. Bonds1

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

methyl 2-amino-4-(trifluoromethyl)benzoate (PubChem CID 12601886) has the molecular formula C9H8F3NO2 and a molecular weight of 219.16 g/mol. Its IUPAC name is methyl 2-amino-4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Namemethyl 2-amino-4-(trifluoromethyl)benzoate
PubChem CID12601886
Molecular FormulaC9H8F3NO2
Molecular Weight219.16 g/mol
Exact Mass219.05
IUPAC Namemethyl 2-amino-4-(trifluoromethyl)benzoate
SMILESCOC(=O)c1ccc(C(F)(F)F)cc1N
InChIInChI=1S/C9H8F3NO2/c1-15-8(14)6-3-2-5(4-7(6)13)9(10,11)12/h2-4H,13H2,1H3
InChIKeyDZICUHOFOOPVFM-UHFFFAOYSA-N
XLogP2.07
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.16
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-4-(trifluoromethyl)benzoate?
The IUPAC name of methyl 2-amino-4-(trifluoromethyl)benzoate (CID 12601886) is methyl 2-amino-4-(trifluoromethyl)benzoate.
What is the SMILES notation for methyl 2-amino-4-(trifluoromethyl)benzoate?
The canonical SMILES for methyl 2-amino-4-(trifluoromethyl)benzoate is COC(=O)c1ccc(C(F)(F)F)cc1N.
What is the InChIKey of methyl 2-amino-4-(trifluoromethyl)benzoate?
The InChIKey is DZICUHOFOOPVFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3NO2/c1-15-8(14)6-3-2-5(4-7(6)13)9(10,11)12/h2-4H,13H2,1H3.
What are the key properties of methyl 2-amino-4-(trifluoromethyl)benzoate?
methyl 2-amino-4-(trifluoromethyl)benzoate has a molecular weight of 219.16 g/mol, XLogP of 2.07, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-4-(trifluoromethyl)benzoate is sourced from PubChem (CID 12601886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).