6-fluoro-2-propan-2-yl-1,3,4,5-tetrahydroisoindole

C11H16FN — CID 166553100

IUPAC6-fluoro-2-propan-2-yl-1,3,4,5-tetrahydroisoindole
SMILESCC(C)N1CC2=C(CCC(F)=C2)C1
InChIInChI=1S/C11H16FN/c1-8(2)13-6-9-3-4-11(12)5-10(9)7-13/h5,8H,3-4,6-7H2,1-2H3
InChIKeyKBTLQNYMEBNXDK-UHFFFAOYSA-N
MW181.25 g/mol
LogP2.65
Rot. Bonds1

About 6-fluoro-2-propan-2-yl-1,3,4,5-tetrahydroisoindole

6-fluoro-2-propan-2-yl-1,3,4,5-tetrahydroisoindole (PubChem CID 166553100) has the molecular formula C11H16FN and a molecular weight of 181.25 g/mol. Its IUPAC name is 6-fluoro-2-propan-2-yl-1,3,4,5-tetrahydroisoindole.

Molecular Properties

Compound Name6-fluoro-2-propan-2-yl-1,3,4,5-tetrahydroisoindole
PubChem CID166553100
Molecular FormulaC11H16FN
Molecular Weight181.25 g/mol
Exact Mass181.13
IUPAC Name6-fluoro-2-propan-2-yl-1,3,4,5-tetrahydroisoindole
SMILESCC(C)N1CC2=C(CCC(F)=C2)C1
InChIInChI=1S/C11H16FN/c1-8(2)13-6-9-3-4-11(12)5-10(9)7-13/h5,8H,3-4,6-7H2,1-2H3
InChIKeyKBTLQNYMEBNXDK-UHFFFAOYSA-N
XLogP2.65
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.25
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-2-propan-2-yl-1,3,4,5-tetrahydroisoindole?
The IUPAC name of 6-fluoro-2-propan-2-yl-1,3,4,5-tetrahydroisoindole (CID 166553100) is 6-fluoro-2-propan-2-yl-1,3,4,5-tetrahydroisoindole.
What is the SMILES notation for 6-fluoro-2-propan-2-yl-1,3,4,5-tetrahydroisoindole?
The canonical SMILES for 6-fluoro-2-propan-2-yl-1,3,4,5-tetrahydroisoindole is CC(C)N1CC2=C(CCC(F)=C2)C1.
What is the InChIKey of 6-fluoro-2-propan-2-yl-1,3,4,5-tetrahydroisoindole?
The InChIKey is KBTLQNYMEBNXDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16FN/c1-8(2)13-6-9-3-4-11(12)5-10(9)7-13/h5,8H,3-4,6-7H2,1-2H3.
What are the key properties of 6-fluoro-2-propan-2-yl-1,3,4,5-tetrahydroisoindole?
6-fluoro-2-propan-2-yl-1,3,4,5-tetrahydroisoindole has a molecular weight of 181.25 g/mol, XLogP of 2.65, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-2-propan-2-yl-1,3,4,5-tetrahydroisoindole is sourced from PubChem (CID 166553100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).