2,6-dichloro-3-[[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]methyl]benzoic acid

C13H12Cl2F3NO3 — CID 58483240

IUPAC2,6-dichloro-3-[[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]methyl]benzoic acid
SMILESCC(C)(C(=O)NCc1ccc(Cl)c(C(=O)O)c1Cl)C(F)(F)F
InChIInChI=1S/C13H12Cl2F3NO3/c1-12(2,13(16,17)18)11(22)19-5-6-3-4-7(14)8(9(6)15)10(20)21/h3-4H,5H2,1-2H3,(H,19,22)(H,20,21)
InChIKeyROHRUJYCSQYYFU-UHFFFAOYSA-N
MW358.14 g/mol
LogP3.90
Rot. Bonds4

About 2,6-dichloro-3-[[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]methyl]benzoic acid

2,6-dichloro-3-[[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]methyl]benzoic acid (PubChem CID 58483240) has the molecular formula C13H12Cl2F3NO3 and a molecular weight of 358.14 g/mol. Its IUPAC name is 2,6-dichloro-3-[[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name2,6-dichloro-3-[[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]methyl]benzoic acid
PubChem CID58483240
Molecular FormulaC13H12Cl2F3NO3
Molecular Weight358.14 g/mol
Exact Mass357.01
IUPAC Name2,6-dichloro-3-[[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]methyl]benzoic acid
SMILESCC(C)(C(=O)NCc1ccc(Cl)c(C(=O)O)c1Cl)C(F)(F)F
InChIInChI=1S/C13H12Cl2F3NO3/c1-12(2,13(16,17)18)11(22)19-5-6-3-4-7(14)8(9(6)15)10(20)21/h3-4H,5H2,1-2H3,(H,19,22)(H,20,21)
InChIKeyROHRUJYCSQYYFU-UHFFFAOYSA-N
XLogP3.90
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.14
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-3-[[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]methyl]benzoic acid?
The IUPAC name of 2,6-dichloro-3-[[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]methyl]benzoic acid (CID 58483240) is 2,6-dichloro-3-[[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]methyl]benzoic acid.
What is the SMILES notation for 2,6-dichloro-3-[[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]methyl]benzoic acid?
The canonical SMILES for 2,6-dichloro-3-[[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]methyl]benzoic acid is CC(C)(C(=O)NCc1ccc(Cl)c(C(=O)O)c1Cl)C(F)(F)F.
What is the InChIKey of 2,6-dichloro-3-[[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]methyl]benzoic acid?
The InChIKey is ROHRUJYCSQYYFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Cl2F3NO3/c1-12(2,13(16,17)18)11(22)19-5-6-3-4-7(14)8(9(6)15)10(20)21/h3-4H,5H2,1-2H3,(H,19,22)(H,20,21).
What are the key properties of 2,6-dichloro-3-[[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]methyl]benzoic acid?
2,6-dichloro-3-[[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]methyl]benzoic acid has a molecular weight of 358.14 g/mol, XLogP of 3.90, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-3-[[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]methyl]benzoic acid is sourced from PubChem (CID 58483240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).