3-oxo-2-[3-(trifluoromethyl)phenyl]-1H-isoindole-4-carboxylic acid

C16H10F3NO3 — CID 1419098

IUPAC3-oxo-2-[3-(trifluoromethyl)phenyl]-1H-isoindole-4-carboxylic acid
SMILESO=C(O)c1cccc2c1C(=O)N(c1cccc(C(F)(F)F)c1)C2
InChIInChI=1S/C16H10F3NO3/c17-16(18,19)10-4-2-5-11(7-10)20-8-9-3-1-6-12(15(22)23)13(9)14(20)21/h1-7H,8H2,(H,22,23)
InChIKeyUXSWDXQOTCKQJK-UHFFFAOYSA-N
MW321.25 g/mol
LogP3.56
Rot. Bonds2

About 3-oxo-2-[3-(trifluoromethyl)phenyl]-1H-isoindole-4-carboxylic acid

3-oxo-2-[3-(trifluoromethyl)phenyl]-1H-isoindole-4-carboxylic acid (PubChem CID 1419098) has the molecular formula C16H10F3NO3 and a molecular weight of 321.25 g/mol. Its IUPAC name is 3-oxo-2-[3-(trifluoromethyl)phenyl]-1H-isoindole-4-carboxylic acid.

Molecular Properties

Compound Name3-oxo-2-[3-(trifluoromethyl)phenyl]-1H-isoindole-4-carboxylic acid
PubChem CID1419098
Molecular FormulaC16H10F3NO3
Molecular Weight321.25 g/mol
Exact Mass321.06
IUPAC Name3-oxo-2-[3-(trifluoromethyl)phenyl]-1H-isoindole-4-carboxylic acid
SMILESO=C(O)c1cccc2c1C(=O)N(c1cccc(C(F)(F)F)c1)C2
InChIInChI=1S/C16H10F3NO3/c17-16(18,19)10-4-2-5-11(7-10)20-8-9-3-1-6-12(15(22)23)13(9)14(20)21/h1-7H,8H2,(H,22,23)
InChIKeyUXSWDXQOTCKQJK-UHFFFAOYSA-N
XLogP3.56
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.25
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-oxo-2-[3-(trifluoromethyl)phenyl]-1H-isoindole-4-carboxylic acid?
The IUPAC name of 3-oxo-2-[3-(trifluoromethyl)phenyl]-1H-isoindole-4-carboxylic acid (CID 1419098) is 3-oxo-2-[3-(trifluoromethyl)phenyl]-1H-isoindole-4-carboxylic acid.
What is the SMILES notation for 3-oxo-2-[3-(trifluoromethyl)phenyl]-1H-isoindole-4-carboxylic acid?
The canonical SMILES for 3-oxo-2-[3-(trifluoromethyl)phenyl]-1H-isoindole-4-carboxylic acid is O=C(O)c1cccc2c1C(=O)N(c1cccc(C(F)(F)F)c1)C2.
What is the InChIKey of 3-oxo-2-[3-(trifluoromethyl)phenyl]-1H-isoindole-4-carboxylic acid?
The InChIKey is UXSWDXQOTCKQJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F3NO3/c17-16(18,19)10-4-2-5-11(7-10)20-8-9-3-1-6-12(15(22)23)13(9)14(20)21/h1-7H,8H2,(H,22,23).
What are the key properties of 3-oxo-2-[3-(trifluoromethyl)phenyl]-1H-isoindole-4-carboxylic acid?
3-oxo-2-[3-(trifluoromethyl)phenyl]-1H-isoindole-4-carboxylic acid has a molecular weight of 321.25 g/mol, XLogP of 3.56, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-2-[3-(trifluoromethyl)phenyl]-1H-isoindole-4-carboxylic acid is sourced from PubChem (CID 1419098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).