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

C16H10F3NO2 — CID 22764372

IUPAC3-[3-(trifluoromethyl)phenyl]-2H-isoindole-1-carboxylic acid
SMILESO=C(O)c1[nH]c(-c2cccc(C(F)(F)F)c2)c2ccccc12
InChIInChI=1S/C16H10F3NO2/c17-16(18,19)10-5-3-4-9(8-10)13-11-6-1-2-7-12(11)14(20-13)15(21)22/h1-8,20H,(H,21,22)
InChIKeyBJNGWSFEEZTKBE-UHFFFAOYSA-N
MW305.26 g/mol
LogP4.55
Rot. Bonds2

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

3-[3-(trifluoromethyl)phenyl]-2H-isoindole-1-carboxylic acid (PubChem CID 22764372) has the molecular formula C16H10F3NO2 and a molecular weight of 305.26 g/mol. Its IUPAC name is 3-[3-(trifluoromethyl)phenyl]-2H-isoindole-1-carboxylic acid.

Molecular Properties

Compound Name3-[3-(trifluoromethyl)phenyl]-2H-isoindole-1-carboxylic acid
PubChem CID22764372
Molecular FormulaC16H10F3NO2
Molecular Weight305.26 g/mol
Exact Mass305.07
IUPAC Name3-[3-(trifluoromethyl)phenyl]-2H-isoindole-1-carboxylic acid
SMILESO=C(O)c1[nH]c(-c2cccc(C(F)(F)F)c2)c2ccccc12
InChIInChI=1S/C16H10F3NO2/c17-16(18,19)10-5-3-4-9(8-10)13-11-6-1-2-7-12(11)14(20-13)15(21)22/h1-8,20H,(H,21,22)
InChIKeyBJNGWSFEEZTKBE-UHFFFAOYSA-N
XLogP4.55
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.26
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(trifluoromethyl)phenyl]-2H-isoindole-1-carboxylic acid?
The IUPAC name of 3-[3-(trifluoromethyl)phenyl]-2H-isoindole-1-carboxylic acid (CID 22764372) is 3-[3-(trifluoromethyl)phenyl]-2H-isoindole-1-carboxylic acid.
What is the SMILES notation for 3-[3-(trifluoromethyl)phenyl]-2H-isoindole-1-carboxylic acid?
The canonical SMILES for 3-[3-(trifluoromethyl)phenyl]-2H-isoindole-1-carboxylic acid is O=C(O)c1[nH]c(-c2cccc(C(F)(F)F)c2)c2ccccc12.
What is the InChIKey of 3-[3-(trifluoromethyl)phenyl]-2H-isoindole-1-carboxylic acid?
The InChIKey is BJNGWSFEEZTKBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F3NO2/c17-16(18,19)10-5-3-4-9(8-10)13-11-6-1-2-7-12(11)14(20-13)15(21)22/h1-8,20H,(H,21,22).
What are the key properties of 3-[3-(trifluoromethyl)phenyl]-2H-isoindole-1-carboxylic acid?
3-[3-(trifluoromethyl)phenyl]-2H-isoindole-1-carboxylic acid has a molecular weight of 305.26 g/mol, XLogP of 4.55, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(trifluoromethyl)phenyl]-2H-isoindole-1-carboxylic acid is sourced from PubChem (CID 22764372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).