5-(trifluoromethyl)-1,3-dihydroisoindole-2-carboxylic acid

C10H8F3NO2 — CID 70947964

IUPAC5-(trifluoromethyl)-1,3-dihydroisoindole-2-carboxylic acid
SMILESO=C(O)N1Cc2ccc(C(F)(F)F)cc2C1
InChIInChI=1S/C10H8F3NO2/c11-10(12,13)8-2-1-6-4-14(9(15)16)5-7(6)3-8/h1-3H,4-5H2,(H,15,16)
InChIKeyFHFKLFZODUORSF-UHFFFAOYSA-N
MW231.17 g/mol
LogP2.70
Rot. Bonds

About 5-(trifluoromethyl)-1,3-dihydroisoindole-2-carboxylic acid

5-(trifluoromethyl)-1,3-dihydroisoindole-2-carboxylic acid (PubChem CID 70947964) has the molecular formula C10H8F3NO2 and a molecular weight of 231.17 g/mol. Its IUPAC name is 5-(trifluoromethyl)-1,3-dihydroisoindole-2-carboxylic acid.

Molecular Properties

Compound Name5-(trifluoromethyl)-1,3-dihydroisoindole-2-carboxylic acid
PubChem CID70947964
Molecular FormulaC10H8F3NO2
Molecular Weight231.17 g/mol
Exact Mass231.05
IUPAC Name5-(trifluoromethyl)-1,3-dihydroisoindole-2-carboxylic acid
SMILESO=C(O)N1Cc2ccc(C(F)(F)F)cc2C1
InChIInChI=1S/C10H8F3NO2/c11-10(12,13)8-2-1-6-4-14(9(15)16)5-7(6)3-8/h1-3H,4-5H2,(H,15,16)
InChIKeyFHFKLFZODUORSF-UHFFFAOYSA-N
XLogP2.70
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.17
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-(trifluoromethyl)-1,3-dihydroisoindole-2-carboxylic acid?
The IUPAC name of 5-(trifluoromethyl)-1,3-dihydroisoindole-2-carboxylic acid (CID 70947964) is 5-(trifluoromethyl)-1,3-dihydroisoindole-2-carboxylic acid.
What is the SMILES notation for 5-(trifluoromethyl)-1,3-dihydroisoindole-2-carboxylic acid?
The canonical SMILES for 5-(trifluoromethyl)-1,3-dihydroisoindole-2-carboxylic acid is O=C(O)N1Cc2ccc(C(F)(F)F)cc2C1.
What is the InChIKey of 5-(trifluoromethyl)-1,3-dihydroisoindole-2-carboxylic acid?
The InChIKey is FHFKLFZODUORSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3NO2/c11-10(12,13)8-2-1-6-4-14(9(15)16)5-7(6)3-8/h1-3H,4-5H2,(H,15,16).
What are the key properties of 5-(trifluoromethyl)-1,3-dihydroisoindole-2-carboxylic acid?
5-(trifluoromethyl)-1,3-dihydroisoindole-2-carboxylic acid has a molecular weight of 231.17 g/mol, XLogP of 2.70, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(trifluoromethyl)-1,3-dihydroisoindole-2-carboxylic acid is sourced from PubChem (CID 70947964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).