2-amino-5-(4,4,4-trifluorobutylamino)benzoic acid

C11H13F3N2O2 — CID 115521848

IUPAC2-amino-5-(4,4,4-trifluorobutylamino)benzoic acid
SMILESNc1ccc(NCCCC(F)(F)F)cc1C(=O)O
InChIInChI=1S/C11H13F3N2O2/c12-11(13,14)4-1-5-16-7-2-3-9(15)8(6-7)10(17)18/h2-3,6,16H,1,4-5,15H2,(H,17,18)
InChIKeySIEBHFNYWHYTJW-UHFFFAOYSA-N
MW262.23 g/mol
LogP2.72
Rot. Bonds5

About 2-amino-5-(4,4,4-trifluorobutylamino)benzoic acid

2-amino-5-(4,4,4-trifluorobutylamino)benzoic acid (PubChem CID 115521848) has the molecular formula C11H13F3N2O2 and a molecular weight of 262.23 g/mol. Its IUPAC name is 2-amino-5-(4,4,4-trifluorobutylamino)benzoic acid.

Molecular Properties

Compound Name2-amino-5-(4,4,4-trifluorobutylamino)benzoic acid
PubChem CID115521848
Molecular FormulaC11H13F3N2O2
Molecular Weight262.23 g/mol
Exact Mass262.09
IUPAC Name2-amino-5-(4,4,4-trifluorobutylamino)benzoic acid
SMILESNc1ccc(NCCCC(F)(F)F)cc1C(=O)O
InChIInChI=1S/C11H13F3N2O2/c12-11(13,14)4-1-5-16-7-2-3-9(15)8(6-7)10(17)18/h2-3,6,16H,1,4-5,15H2,(H,17,18)
InChIKeySIEBHFNYWHYTJW-UHFFFAOYSA-N
XLogP2.72
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.23
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-amino-5-(4,4,4-trifluorobutylamino)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

Related Compounds

2-amino-5-(5,5,5-trifluoropentylamino)benzoic acid
CID 115521860
5-(4,4,4-trifluorobutylamino)-2-(trifluoromethyl)benzoic acid
CID 115522252
4-bromo-2-(4,4,4-trifluorobutylamino)benzoic acid
CID 114907470
5-amino-2-(5,5,5-trifluoropentylamino)benzoic acid
CID 115521856
3-amino-2-(4,4,4-trifluorobutylamino)pyridine-4-carboxylic acid
CID 115521844
4-(9,9,9-trifluorononylamino)benzoic acid
CID 20549402
4-(13,13,13-trifluorotridecylamino)benzoic acid
CID 20549414
2-methyl-4-(3,3,3-trifluoropropylamino)benzoic acid
CID 81281565
5-chloro-2-(4,4,4-trifluorobutylamino)benzoic acid
CID 115520074
2-hydroxy-5-(4,4,4-trifluorobutylcarbamoylamino)benzoic acid
CID 115521245
2-(dimethylsulfamoyl)-4-(6,6,6-trifluorohexylamino)benzoic acid
CID 175695524
4-(3-acetyl-4-aminoanilino)butanamide
CID 113432981

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(4,4,4-trifluorobutylamino)benzoic acid?
The IUPAC name of 2-amino-5-(4,4,4-trifluorobutylamino)benzoic acid (CID 115521848) is 2-amino-5-(4,4,4-trifluorobutylamino)benzoic acid.
What is the SMILES notation for 2-amino-5-(4,4,4-trifluorobutylamino)benzoic acid?
The canonical SMILES for 2-amino-5-(4,4,4-trifluorobutylamino)benzoic acid is Nc1ccc(NCCCC(F)(F)F)cc1C(=O)O.
What is the InChIKey of 2-amino-5-(4,4,4-trifluorobutylamino)benzoic acid?
The InChIKey is SIEBHFNYWHYTJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N2O2/c12-11(13,14)4-1-5-16-7-2-3-9(15)8(6-7)10(17)18/h2-3,6,16H,1,4-5,15H2,(H,17,18).
What are the key properties of 2-amino-5-(4,4,4-trifluorobutylamino)benzoic acid?
2-amino-5-(4,4,4-trifluorobutylamino)benzoic acid has a molecular weight of 262.23 g/mol, XLogP of 2.72, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-(4,4,4-trifluorobutylamino)benzoic acid is sourced from PubChem (CID 115521848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).