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'}

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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).