sodium 2-[2-amino-3-[4-(trifluoromethyl)benzoyl]phenyl]acetate

C16H11F3NNaO3 — CID 23710987

IUPACsodium 2-[2-amino-3-[4-(trifluoromethyl)benzoyl]phenyl]acetate
SMILESNc1c(CC(=O)[O-])cccc1C(=O)c1ccc(C(F)(F)F)cc1.[Na+]
InChIInChI=1S/C16H12F3NO3.Na/c17-16(18,19)11-6-4-9(5-7-11)15(23)12-3-1-2-10(14(12)20)8-13(21)22;/h1-7H,8,20H2,(H,21,22);/q;+1/p-1
InChIKeyGYCYGQVABSSDQI-UHFFFAOYSA-M
MW345.25 g/mol
LogP-1.18
Rot. Bonds4

About sodium 2-[2-amino-3-[4-(trifluoromethyl)benzoyl]phenyl]acetate

sodium 2-[2-amino-3-[4-(trifluoromethyl)benzoyl]phenyl]acetate (PubChem CID 23710987) has the molecular formula C16H11F3NNaO3 and a molecular weight of 345.25 g/mol. Its IUPAC name is sodium 2-[2-amino-3-[4-(trifluoromethyl)benzoyl]phenyl]acetate.

Molecular Properties

Compound Namesodium 2-[2-amino-3-[4-(trifluoromethyl)benzoyl]phenyl]acetate
PubChem CID23710987
Molecular FormulaC16H11F3NNaO3
Molecular Weight345.25 g/mol
Exact Mass345.06
IUPAC Namesodium 2-[2-amino-3-[4-(trifluoromethyl)benzoyl]phenyl]acetate
SMILESNc1c(CC(=O)[O-])cccc1C(=O)c1ccc(C(F)(F)F)cc1.[Na+]
InChIInChI=1S/C16H12F3NO3.Na/c17-16(18,19)11-6-4-9(5-7-11)15(23)12-3-1-2-10(14(12)20)8-13(21)22;/h1-7H,8,20H2,(H,21,22);/q;+1/p-1
InChIKeyGYCYGQVABSSDQI-UHFFFAOYSA-M
XLogP-1.18
TPSA83.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.25
LogP ≤ 5-1.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 sodium 2-[2-amino-3-[4-(trifluoromethyl)benzoyl]phenyl]acetate?
The IUPAC name of sodium 2-[2-amino-3-[4-(trifluoromethyl)benzoyl]phenyl]acetate (CID 23710987) is sodium 2-[2-amino-3-[4-(trifluoromethyl)benzoyl]phenyl]acetate.
What is the SMILES notation for sodium 2-[2-amino-3-[4-(trifluoromethyl)benzoyl]phenyl]acetate?
The canonical SMILES for sodium 2-[2-amino-3-[4-(trifluoromethyl)benzoyl]phenyl]acetate is Nc1c(CC(=O)[O-])cccc1C(=O)c1ccc(C(F)(F)F)cc1.[Na+].
What is the InChIKey of sodium 2-[2-amino-3-[4-(trifluoromethyl)benzoyl]phenyl]acetate?
The InChIKey is GYCYGQVABSSDQI-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H12F3NO3.Na/c17-16(18,19)11-6-4-9(5-7-11)15(23)12-3-1-2-10(14(12)20)8-13(21)22;/h1-7H,8,20H2,(H,21,22);/q;+1/p-1.
What are the key properties of sodium 2-[2-amino-3-[4-(trifluoromethyl)benzoyl]phenyl]acetate?
sodium 2-[2-amino-3-[4-(trifluoromethyl)benzoyl]phenyl]acetate has a molecular weight of 345.25 g/mol, XLogP of -1.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[2-amino-3-[4-(trifluoromethyl)benzoyl]phenyl]acetate is sourced from PubChem (CID 23710987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).