[3-(trifluoromethyl)phenyl] 3-amino-4-methylbenzoate

C15H12F3NO2 — CID 54269828

IUPAC[3-(trifluoromethyl)phenyl] 3-amino-4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2cccc(C(F)(F)F)c2)cc1N
InChIInChI=1S/C15H12F3NO2/c1-9-5-6-10(7-13(9)19)14(20)21-12-4-2-3-11(8-12)15(16,17)18/h2-8H,19H2,1H3
InChIKeyRJIVWLFMMIMXOR-UHFFFAOYSA-N
MW295.26 g/mol
LogP3.82
Rot. Bonds2

About [3-(trifluoromethyl)phenyl] 3-amino-4-methylbenzoate

[3-(trifluoromethyl)phenyl] 3-amino-4-methylbenzoate (PubChem CID 54269828) has the molecular formula C15H12F3NO2 and a molecular weight of 295.26 g/mol. Its IUPAC name is [3-(trifluoromethyl)phenyl] 3-amino-4-methylbenzoate.

Molecular Properties

Compound Name[3-(trifluoromethyl)phenyl] 3-amino-4-methylbenzoate
PubChem CID54269828
Molecular FormulaC15H12F3NO2
Molecular Weight295.26 g/mol
Exact Mass295.08
IUPAC Name[3-(trifluoromethyl)phenyl] 3-amino-4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2cccc(C(F)(F)F)c2)cc1N
InChIInChI=1S/C15H12F3NO2/c1-9-5-6-10(7-13(9)19)14(20)21-12-4-2-3-11(8-12)15(16,17)18/h2-8H,19H2,1H3
InChIKeyRJIVWLFMMIMXOR-UHFFFAOYSA-N
XLogP3.82
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.26
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(trifluoromethyl)phenyl] 3-amino-4-methylbenzoate?
The IUPAC name of [3-(trifluoromethyl)phenyl] 3-amino-4-methylbenzoate (CID 54269828) is [3-(trifluoromethyl)phenyl] 3-amino-4-methylbenzoate.
What is the SMILES notation for [3-(trifluoromethyl)phenyl] 3-amino-4-methylbenzoate?
The canonical SMILES for [3-(trifluoromethyl)phenyl] 3-amino-4-methylbenzoate is Cc1ccc(C(=O)Oc2cccc(C(F)(F)F)c2)cc1N.
What is the InChIKey of [3-(trifluoromethyl)phenyl] 3-amino-4-methylbenzoate?
The InChIKey is RJIVWLFMMIMXOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3NO2/c1-9-5-6-10(7-13(9)19)14(20)21-12-4-2-3-11(8-12)15(16,17)18/h2-8H,19H2,1H3.
What are the key properties of [3-(trifluoromethyl)phenyl] 3-amino-4-methylbenzoate?
[3-(trifluoromethyl)phenyl] 3-amino-4-methylbenzoate has a molecular weight of 295.26 g/mol, XLogP of 3.82, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(trifluoromethyl)phenyl] 3-amino-4-methylbenzoate is sourced from PubChem (CID 54269828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).