6-fluoro-2-methyl-1,3,4,5-tetrahydroisoindole

C9H12FN — CID 171833394

IUPAC6-fluoro-2-methyl-1,3,4,5-tetrahydroisoindole
SMILESCN1CC2=C(CCC(F)=C2)C1
InChIInChI=1S/C9H12FN/c1-11-5-7-2-3-9(10)4-8(7)6-11/h4H,2-3,5-6H2,1H3
InChIKeyWROJECBJHDUOOP-UHFFFAOYSA-N
MW153.20 g/mol
LogP1.88
Rot. Bonds

About 6-fluoro-2-methyl-1,3,4,5-tetrahydroisoindole

6-fluoro-2-methyl-1,3,4,5-tetrahydroisoindole (PubChem CID 171833394) has the molecular formula C9H12FN and a molecular weight of 153.20 g/mol. Its IUPAC name is 6-fluoro-2-methyl-1,3,4,5-tetrahydroisoindole.

Molecular Properties

Compound Name6-fluoro-2-methyl-1,3,4,5-tetrahydroisoindole
PubChem CID171833394
Molecular FormulaC9H12FN
Molecular Weight153.20 g/mol
Exact Mass153.10
IUPAC Name6-fluoro-2-methyl-1,3,4,5-tetrahydroisoindole
SMILESCN1CC2=C(CCC(F)=C2)C1
InChIInChI=1S/C9H12FN/c1-11-5-7-2-3-9(10)4-8(7)6-11/h4H,2-3,5-6H2,1H3
InChIKeyWROJECBJHDUOOP-UHFFFAOYSA-N
XLogP1.88
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.20
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-2-methyl-1,3,4,5-tetrahydroisoindole?
The IUPAC name of 6-fluoro-2-methyl-1,3,4,5-tetrahydroisoindole (CID 171833394) is 6-fluoro-2-methyl-1,3,4,5-tetrahydroisoindole.
What is the SMILES notation for 6-fluoro-2-methyl-1,3,4,5-tetrahydroisoindole?
The canonical SMILES for 6-fluoro-2-methyl-1,3,4,5-tetrahydroisoindole is CN1CC2=C(CCC(F)=C2)C1.
What is the InChIKey of 6-fluoro-2-methyl-1,3,4,5-tetrahydroisoindole?
The InChIKey is WROJECBJHDUOOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12FN/c1-11-5-7-2-3-9(10)4-8(7)6-11/h4H,2-3,5-6H2,1H3.
What are the key properties of 6-fluoro-2-methyl-1,3,4,5-tetrahydroisoindole?
6-fluoro-2-methyl-1,3,4,5-tetrahydroisoindole has a molecular weight of 153.20 g/mol, XLogP of 1.88, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-2-methyl-1,3,4,5-tetrahydroisoindole is sourced from PubChem (CID 171833394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).