[2-(trifluoromethyl)phenyl] 2-aminobenzoate

C14H10F3NO2 — CID 57484622

IUPAC[2-(trifluoromethyl)phenyl] 2-aminobenzoate
SMILESNc1ccccc1C(=O)Oc1ccccc1C(F)(F)F
InChIInChI=1S/C14H10F3NO2/c15-14(16,17)10-6-2-4-8-12(10)20-13(19)9-5-1-3-7-11(9)18/h1-8H,18H2
InChIKeyWCBLAHWQQKLIOK-UHFFFAOYSA-N
MW281.23 g/mol
LogP3.51
Rot. Bonds2

About [2-(trifluoromethyl)phenyl] 2-aminobenzoate

[2-(trifluoromethyl)phenyl] 2-aminobenzoate (PubChem CID 57484622) has the molecular formula C14H10F3NO2 and a molecular weight of 281.23 g/mol. Its IUPAC name is [2-(trifluoromethyl)phenyl] 2-aminobenzoate.

Molecular Properties

Compound Name[2-(trifluoromethyl)phenyl] 2-aminobenzoate
PubChem CID57484622
Molecular FormulaC14H10F3NO2
Molecular Weight281.23 g/mol
Exact Mass281.07
IUPAC Name[2-(trifluoromethyl)phenyl] 2-aminobenzoate
SMILESNc1ccccc1C(=O)Oc1ccccc1C(F)(F)F
InChIInChI=1S/C14H10F3NO2/c15-14(16,17)10-6-2-4-8-12(10)20-13(19)9-5-1-3-7-11(9)18/h1-8H,18H2
InChIKeyWCBLAHWQQKLIOK-UHFFFAOYSA-N
XLogP3.51
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.23
LogP ≤ 53.51
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 [2-(trifluoromethyl)phenyl] 2-aminobenzoate?
The IUPAC name of [2-(trifluoromethyl)phenyl] 2-aminobenzoate (CID 57484622) is [2-(trifluoromethyl)phenyl] 2-aminobenzoate.
What is the SMILES notation for [2-(trifluoromethyl)phenyl] 2-aminobenzoate?
The canonical SMILES for [2-(trifluoromethyl)phenyl] 2-aminobenzoate is Nc1ccccc1C(=O)Oc1ccccc1C(F)(F)F.
What is the InChIKey of [2-(trifluoromethyl)phenyl] 2-aminobenzoate?
The InChIKey is WCBLAHWQQKLIOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F3NO2/c15-14(16,17)10-6-2-4-8-12(10)20-13(19)9-5-1-3-7-11(9)18/h1-8H,18H2.
What are the key properties of [2-(trifluoromethyl)phenyl] 2-aminobenzoate?
[2-(trifluoromethyl)phenyl] 2-aminobenzoate has a molecular weight of 281.23 g/mol, XLogP of 3.51, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(trifluoromethyl)phenyl] 2-aminobenzoate is sourced from PubChem (CID 57484622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).