methyl 2-amino-5-(trifluoromethoxy)benzoate

C9H8F3NO3 — CID 18669299

IUPACmethyl 2-amino-5-(trifluoromethoxy)benzoate
SMILESCOC(=O)c1cc(OC(F)(F)F)ccc1N
InChIInChI=1S/C9H8F3NO3/c1-15-8(14)6-4-5(2-3-7(6)13)16-9(10,11)12/h2-4H,13H2,1H3
InChIKeyOGILFWCKESKAAY-UHFFFAOYSA-N
MW235.16 g/mol
LogP1.95
Rot. Bonds2

About methyl 2-amino-5-(trifluoromethoxy)benzoate

methyl 2-amino-5-(trifluoromethoxy)benzoate (PubChem CID 18669299) has the molecular formula C9H8F3NO3 and a molecular weight of 235.16 g/mol. Its IUPAC name is methyl 2-amino-5-(trifluoromethoxy)benzoate.

Molecular Properties

Compound Namemethyl 2-amino-5-(trifluoromethoxy)benzoate
PubChem CID18669299
Molecular FormulaC9H8F3NO3
Molecular Weight235.16 g/mol
Exact Mass235.05
IUPAC Namemethyl 2-amino-5-(trifluoromethoxy)benzoate
SMILESCOC(=O)c1cc(OC(F)(F)F)ccc1N
InChIInChI=1S/C9H8F3NO3/c1-15-8(14)6-4-5(2-3-7(6)13)16-9(10,11)12/h2-4H,13H2,1H3
InChIKeyOGILFWCKESKAAY-UHFFFAOYSA-N
XLogP1.95
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.16
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-5-(trifluoromethoxy)benzoate?
The IUPAC name of methyl 2-amino-5-(trifluoromethoxy)benzoate (CID 18669299) is methyl 2-amino-5-(trifluoromethoxy)benzoate.
What is the SMILES notation for methyl 2-amino-5-(trifluoromethoxy)benzoate?
The canonical SMILES for methyl 2-amino-5-(trifluoromethoxy)benzoate is COC(=O)c1cc(OC(F)(F)F)ccc1N.
What is the InChIKey of methyl 2-amino-5-(trifluoromethoxy)benzoate?
The InChIKey is OGILFWCKESKAAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3NO3/c1-15-8(14)6-4-5(2-3-7(6)13)16-9(10,11)12/h2-4H,13H2,1H3.
What are the key properties of methyl 2-amino-5-(trifluoromethoxy)benzoate?
methyl 2-amino-5-(trifluoromethoxy)benzoate has a molecular weight of 235.16 g/mol, XLogP of 1.95, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-5-(trifluoromethoxy)benzoate is sourced from PubChem (CID 18669299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).