4-(methylamino)-2-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]benzoic acid

C13H15F3N2O4 — CID 87387539

IUPAC4-(methylamino)-2-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]benzoic acid
SMILESCNc1ccc(C(=O)O)c(OCCCNC(=O)C(F)(F)F)c1
InChIInChI=1S/C13H15F3N2O4/c1-17-8-3-4-9(11(19)20)10(7-8)22-6-2-5-18-12(21)13(14,15)16/h3-4,7,17H,2,5-6H2,1H3,(H,18,21)(H,19,20)
InChIKeyMPAYHXSOYVJBLQ-UHFFFAOYSA-N
MW320.27 g/mol
LogP1.87
Rot. Bonds7

About 4-(methylamino)-2-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]benzoic acid

4-(methylamino)-2-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]benzoic acid (PubChem CID 87387539) has the molecular formula C13H15F3N2O4 and a molecular weight of 320.27 g/mol. Its IUPAC name is 4-(methylamino)-2-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]benzoic acid.

Molecular Properties

Compound Name4-(methylamino)-2-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]benzoic acid
PubChem CID87387539
Molecular FormulaC13H15F3N2O4
Molecular Weight320.27 g/mol
Exact Mass320.10
IUPAC Name4-(methylamino)-2-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]benzoic acid
SMILESCNc1ccc(C(=O)O)c(OCCCNC(=O)C(F)(F)F)c1
InChIInChI=1S/C13H15F3N2O4/c1-17-8-3-4-9(11(19)20)10(7-8)22-6-2-5-18-12(21)13(14,15)16/h3-4,7,17H,2,5-6H2,1H3,(H,18,21)(H,19,20)
InChIKeyMPAYHXSOYVJBLQ-UHFFFAOYSA-N
XLogP1.87
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.27
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(methylamino)-2-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(methylamino)-2-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]benzoic acid?
The IUPAC name of 4-(methylamino)-2-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]benzoic acid (CID 87387539) is 4-(methylamino)-2-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]benzoic acid.
What is the SMILES notation for 4-(methylamino)-2-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]benzoic acid?
The canonical SMILES for 4-(methylamino)-2-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]benzoic acid is CNc1ccc(C(=O)O)c(OCCCNC(=O)C(F)(F)F)c1.
What is the InChIKey of 4-(methylamino)-2-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]benzoic acid?
The InChIKey is MPAYHXSOYVJBLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2O4/c1-17-8-3-4-9(11(19)20)10(7-8)22-6-2-5-18-12(21)13(14,15)16/h3-4,7,17H,2,5-6H2,1H3,(H,18,21)(H,19,20).
What are the key properties of 4-(methylamino)-2-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]benzoic acid?
4-(methylamino)-2-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]benzoic acid has a molecular weight of 320.27 g/mol, XLogP of 1.87, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methylamino)-2-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]benzoic acid is sourced from PubChem (CID 87387539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).