2-acetyl-4-amino-3,5,6-trifluorobenzoic acid

C9H6F3NO3 — CID 139669187

IUPAC2-acetyl-4-amino-3,5,6-trifluorobenzoic acid
SMILESCC(=O)c1c(F)c(N)c(F)c(F)c1C(=O)O
InChIInChI=1S/C9H6F3NO3/c1-2(14)3-4(9(15)16)5(10)7(12)8(13)6(3)11/h13H2,1H3,(H,15,16)
InChIKeyROVVIPXWOOOHLB-UHFFFAOYSA-N
MW233.14 g/mol
LogP1.59
Rot. Bonds2

About 2-acetyl-4-amino-3,5,6-trifluorobenzoic acid

2-acetyl-4-amino-3,5,6-trifluorobenzoic acid (PubChem CID 139669187) has the molecular formula C9H6F3NO3 and a molecular weight of 233.14 g/mol. Its IUPAC name is 2-acetyl-4-amino-3,5,6-trifluorobenzoic acid.

Molecular Properties

Compound Name2-acetyl-4-amino-3,5,6-trifluorobenzoic acid
PubChem CID139669187
Molecular FormulaC9H6F3NO3
Molecular Weight233.14 g/mol
Exact Mass233.03
IUPAC Name2-acetyl-4-amino-3,5,6-trifluorobenzoic acid
SMILESCC(=O)c1c(F)c(N)c(F)c(F)c1C(=O)O
InChIInChI=1S/C9H6F3NO3/c1-2(14)3-4(9(15)16)5(10)7(12)8(13)6(3)11/h13H2,1H3,(H,15,16)
InChIKeyROVVIPXWOOOHLB-UHFFFAOYSA-N
XLogP1.59
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.14
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 2-acetyl-4-amino-3,5,6-trifluorobenzoic 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

1-(2-acetyl-6-amino-3,4,5-trifluorophenyl)ethanone
CID 87737254
2-amino-3,4,5,6-tetrafluorobenzoic acid
CID 139081576
ethane;2,3,5,6-tetrafluoroterephthalic acid
CID 142538632
mercury;3,4,5,6-tetrafluorophthalic acid
CID 87844638
dimethyl 4-amino-3,5,6-trifluorobenzene-1,2-dicarboxylate
CID 12045796
3-amino-2,5,6-trifluoro-4-methoxybenzoic acid
CID 174567363
4-amino-2,3,6-trifluoro-5-methoxybenzoic acid
CID 174602610
diazanium;4-amino-3,5,6-trifluorophthalate
CID 139777270
2,3,4,5,6-pentafluoro(13C)benzoic acid
CID 171380486
3-amino-2,4-difluoro-6-hydroxybenzoic acid
CID 84770911
1,3,4,5,6,8-hexafluoronaphthalene-2,7-dicarboxylic acid
CID 139985877
cadmium;bis(2,3,4,5,6-pentafluorobenzoic acid)
CID 135046490

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-4-amino-3,5,6-trifluorobenzoic acid?
The IUPAC name of 2-acetyl-4-amino-3,5,6-trifluorobenzoic acid (CID 139669187) is 2-acetyl-4-amino-3,5,6-trifluorobenzoic acid.
What is the SMILES notation for 2-acetyl-4-amino-3,5,6-trifluorobenzoic acid?
The canonical SMILES for 2-acetyl-4-amino-3,5,6-trifluorobenzoic acid is CC(=O)c1c(F)c(N)c(F)c(F)c1C(=O)O.
What is the InChIKey of 2-acetyl-4-amino-3,5,6-trifluorobenzoic acid?
The InChIKey is ROVVIPXWOOOHLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3NO3/c1-2(14)3-4(9(15)16)5(10)7(12)8(13)6(3)11/h13H2,1H3,(H,15,16).
What are the key properties of 2-acetyl-4-amino-3,5,6-trifluorobenzoic acid?
2-acetyl-4-amino-3,5,6-trifluorobenzoic acid has a molecular weight of 233.14 g/mol, XLogP of 1.59, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-4-amino-3,5,6-trifluorobenzoic acid is sourced from PubChem (CID 139669187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).