methyl 2-amino-5-[4-(trifluoromethoxy)phenyl]benzoate

C15H12F3NO3 — CID 67488107

IUPACmethyl 2-amino-5-[4-(trifluoromethoxy)phenyl]benzoate
SMILESCOC(=O)c1cc(-c2ccc(OC(F)(F)F)cc2)ccc1N
InChIInChI=1S/C15H12F3NO3/c1-21-14(20)12-8-10(4-7-13(12)19)9-2-5-11(6-3-9)22-15(16,17)18/h2-8H,19H2,1H3
InChIKeyGNUJQNRRNJXWBJ-UHFFFAOYSA-N
MW311.26 g/mol
LogP3.62
Rot. Bonds3

About methyl 2-amino-5-[4-(trifluoromethoxy)phenyl]benzoate

methyl 2-amino-5-[4-(trifluoromethoxy)phenyl]benzoate (PubChem CID 67488107) has the molecular formula C15H12F3NO3 and a molecular weight of 311.26 g/mol. Its IUPAC name is methyl 2-amino-5-[4-(trifluoromethoxy)phenyl]benzoate.

Molecular Properties

Compound Namemethyl 2-amino-5-[4-(trifluoromethoxy)phenyl]benzoate
PubChem CID67488107
Molecular FormulaC15H12F3NO3
Molecular Weight311.26 g/mol
Exact Mass311.08
IUPAC Namemethyl 2-amino-5-[4-(trifluoromethoxy)phenyl]benzoate
SMILESCOC(=O)c1cc(-c2ccc(OC(F)(F)F)cc2)ccc1N
InChIInChI=1S/C15H12F3NO3/c1-21-14(20)12-8-10(4-7-13(12)19)9-2-5-11(6-3-9)22-15(16,17)18/h2-8H,19H2,1H3
InChIKeyGNUJQNRRNJXWBJ-UHFFFAOYSA-N
XLogP3.62
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.26
LogP ≤ 53.62
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-[4-(trifluoromethoxy)phenyl]benzoate?
The IUPAC name of methyl 2-amino-5-[4-(trifluoromethoxy)phenyl]benzoate (CID 67488107) is methyl 2-amino-5-[4-(trifluoromethoxy)phenyl]benzoate.
What is the SMILES notation for methyl 2-amino-5-[4-(trifluoromethoxy)phenyl]benzoate?
The canonical SMILES for methyl 2-amino-5-[4-(trifluoromethoxy)phenyl]benzoate is COC(=O)c1cc(-c2ccc(OC(F)(F)F)cc2)ccc1N.
What is the InChIKey of methyl 2-amino-5-[4-(trifluoromethoxy)phenyl]benzoate?
The InChIKey is GNUJQNRRNJXWBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3NO3/c1-21-14(20)12-8-10(4-7-13(12)19)9-2-5-11(6-3-9)22-15(16,17)18/h2-8H,19H2,1H3.
What are the key properties of methyl 2-amino-5-[4-(trifluoromethoxy)phenyl]benzoate?
methyl 2-amino-5-[4-(trifluoromethoxy)phenyl]benzoate has a molecular weight of 311.26 g/mol, XLogP of 3.62, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-5-[4-(trifluoromethoxy)phenyl]benzoate is sourced from PubChem (CID 67488107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).