2-chloro-5-[[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]methyl]benzoic acid

C13H13ClF3NO3 — CID 58483290

IUPAC2-chloro-5-[[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]methyl]benzoic acid
SMILESCC(C)(C(=O)NCc1ccc(Cl)c(C(=O)O)c1)C(F)(F)F
InChIInChI=1S/C13H13ClF3NO3/c1-12(2,13(15,16)17)11(21)18-6-7-3-4-9(14)8(5-7)10(19)20/h3-5H,6H2,1-2H3,(H,18,21)(H,19,20)
InChIKeyISVMPCFMIWPROF-UHFFFAOYSA-N
MW323.70 g/mol
LogP3.24
Rot. Bonds4

About 2-chloro-5-[[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]methyl]benzoic acid

2-chloro-5-[[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]methyl]benzoic acid (PubChem CID 58483290) has the molecular formula C13H13ClF3NO3 and a molecular weight of 323.70 g/mol. Its IUPAC name is 2-chloro-5-[[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]methyl]benzoic acid
PubChem CID58483290
Molecular FormulaC13H13ClF3NO3
Molecular Weight323.70 g/mol
Exact Mass323.05
IUPAC Name2-chloro-5-[[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]methyl]benzoic acid
SMILESCC(C)(C(=O)NCc1ccc(Cl)c(C(=O)O)c1)C(F)(F)F
InChIInChI=1S/C13H13ClF3NO3/c1-12(2,13(15,16)17)11(21)18-6-7-3-4-9(14)8(5-7)10(19)20/h3-5H,6H2,1-2H3,(H,18,21)(H,19,20)
InChIKeyISVMPCFMIWPROF-UHFFFAOYSA-N
XLogP3.24
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.70
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 2-chloro-5-[[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]methyl]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 2-chloro-5-[[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]methyl]benzoic acid?
The IUPAC name of 2-chloro-5-[[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]methyl]benzoic acid (CID 58483290) is 2-chloro-5-[[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]methyl]benzoic acid.
What is the SMILES notation for 2-chloro-5-[[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]methyl]benzoic acid?
The canonical SMILES for 2-chloro-5-[[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]methyl]benzoic acid is CC(C)(C(=O)NCc1ccc(Cl)c(C(=O)O)c1)C(F)(F)F.
What is the InChIKey of 2-chloro-5-[[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]methyl]benzoic acid?
The InChIKey is ISVMPCFMIWPROF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClF3NO3/c1-12(2,13(15,16)17)11(21)18-6-7-3-4-9(14)8(5-7)10(19)20/h3-5H,6H2,1-2H3,(H,18,21)(H,19,20).
What are the key properties of 2-chloro-5-[[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]methyl]benzoic acid?
2-chloro-5-[[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]methyl]benzoic acid has a molecular weight of 323.70 g/mol, XLogP of 3.24, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]methyl]benzoic acid is sourced from PubChem (CID 58483290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).