4-fluoro-1,3,4,5-tetrahydroisoindole-2-carboxylic acid

C9H10FNO2 — CID 70309173

IUPAC4-fluoro-1,3,4,5-tetrahydroisoindole-2-carboxylic acid
SMILESO=C(O)N1CC2=C(C1)C(F)CC=C2
InChIInChI=1S/C9H10FNO2/c10-8-3-1-2-6-4-11(9(12)13)5-7(6)8/h1-2,8H,3-5H2,(H,12,13)
InChIKeyXLUOAQWMZNBHBY-UHFFFAOYSA-N
MW183.18 g/mol
LogP1.57
Rot. Bonds

About 4-fluoro-1,3,4,5-tetrahydroisoindole-2-carboxylic acid

4-fluoro-1,3,4,5-tetrahydroisoindole-2-carboxylic acid (PubChem CID 70309173) has the molecular formula C9H10FNO2 and a molecular weight of 183.18 g/mol. Its IUPAC name is 4-fluoro-1,3,4,5-tetrahydroisoindole-2-carboxylic acid.

Molecular Properties

Compound Name4-fluoro-1,3,4,5-tetrahydroisoindole-2-carboxylic acid
PubChem CID70309173
Molecular FormulaC9H10FNO2
Molecular Weight183.18 g/mol
Exact Mass183.07
IUPAC Name4-fluoro-1,3,4,5-tetrahydroisoindole-2-carboxylic acid
SMILESO=C(O)N1CC2=C(C1)C(F)CC=C2
InChIInChI=1S/C9H10FNO2/c10-8-3-1-2-6-4-11(9(12)13)5-7(6)8/h1-2,8H,3-5H2,(H,12,13)
InChIKeyXLUOAQWMZNBHBY-UHFFFAOYSA-N
XLogP1.57
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.18
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-1,3,4,5-tetrahydroisoindole-2-carboxylic acid?
The IUPAC name of 4-fluoro-1,3,4,5-tetrahydroisoindole-2-carboxylic acid (CID 70309173) is 4-fluoro-1,3,4,5-tetrahydroisoindole-2-carboxylic acid.
What is the SMILES notation for 4-fluoro-1,3,4,5-tetrahydroisoindole-2-carboxylic acid?
The canonical SMILES for 4-fluoro-1,3,4,5-tetrahydroisoindole-2-carboxylic acid is O=C(O)N1CC2=C(C1)C(F)CC=C2.
What is the InChIKey of 4-fluoro-1,3,4,5-tetrahydroisoindole-2-carboxylic acid?
The InChIKey is XLUOAQWMZNBHBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10FNO2/c10-8-3-1-2-6-4-11(9(12)13)5-7(6)8/h1-2,8H,3-5H2,(H,12,13).
What are the key properties of 4-fluoro-1,3,4,5-tetrahydroisoindole-2-carboxylic acid?
4-fluoro-1,3,4,5-tetrahydroisoindole-2-carboxylic acid has a molecular weight of 183.18 g/mol, XLogP of 1.57, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-1,3,4,5-tetrahydroisoindole-2-carboxylic acid is sourced from PubChem (CID 70309173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).