3-amino-2-[2-(trifluoromethyl)benzoyl]benzoic acid

C15H10F3NO3 — CID 69221774

IUPAC3-amino-2-[2-(trifluoromethyl)benzoyl]benzoic acid
SMILESNc1cccc(C(=O)O)c1C(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C15H10F3NO3/c16-15(17,18)10-6-2-1-4-8(10)13(20)12-9(14(21)22)5-3-7-11(12)19/h1-7H,19H2,(H,21,22)
InChIKeyPTMQGGKTDGEKOE-UHFFFAOYSA-N
MW309.24 g/mol
LogP3.22
Rot. Bonds3

About 3-amino-2-[2-(trifluoromethyl)benzoyl]benzoic acid

3-amino-2-[2-(trifluoromethyl)benzoyl]benzoic acid (PubChem CID 69221774) has the molecular formula C15H10F3NO3 and a molecular weight of 309.24 g/mol. Its IUPAC name is 3-amino-2-[2-(trifluoromethyl)benzoyl]benzoic acid.

Molecular Properties

Compound Name3-amino-2-[2-(trifluoromethyl)benzoyl]benzoic acid
PubChem CID69221774
Molecular FormulaC15H10F3NO3
Molecular Weight309.24 g/mol
Exact Mass309.06
IUPAC Name3-amino-2-[2-(trifluoromethyl)benzoyl]benzoic acid
SMILESNc1cccc(C(=O)O)c1C(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C15H10F3NO3/c16-15(17,18)10-6-2-1-4-8(10)13(20)12-9(14(21)22)5-3-7-11(12)19/h1-7H,19H2,(H,21,22)
InChIKeyPTMQGGKTDGEKOE-UHFFFAOYSA-N
XLogP3.22
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.24
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[2-(trifluoromethyl)benzoyl]benzoic acid?
The IUPAC name of 3-amino-2-[2-(trifluoromethyl)benzoyl]benzoic acid (CID 69221774) is 3-amino-2-[2-(trifluoromethyl)benzoyl]benzoic acid.
What is the SMILES notation for 3-amino-2-[2-(trifluoromethyl)benzoyl]benzoic acid?
The canonical SMILES for 3-amino-2-[2-(trifluoromethyl)benzoyl]benzoic acid is Nc1cccc(C(=O)O)c1C(=O)c1ccccc1C(F)(F)F.
What is the InChIKey of 3-amino-2-[2-(trifluoromethyl)benzoyl]benzoic acid?
The InChIKey is PTMQGGKTDGEKOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F3NO3/c16-15(17,18)10-6-2-1-4-8(10)13(20)12-9(14(21)22)5-3-7-11(12)19/h1-7H,19H2,(H,21,22).
What are the key properties of 3-amino-2-[2-(trifluoromethyl)benzoyl]benzoic acid?
3-amino-2-[2-(trifluoromethyl)benzoyl]benzoic acid has a molecular weight of 309.24 g/mol, XLogP of 3.22, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[2-(trifluoromethyl)benzoyl]benzoic acid is sourced from PubChem (CID 69221774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).