2-(1-cyclopropylideneethyl)-4-fluoro-1,3,3a,7a-tetrahydroisoindole

C13H16FN — CID 70291013

IUPAC2-(1-cyclopropylideneethyl)-4-fluoro-1,3,3a,7a-tetrahydroisoindole
SMILESCC(=C1CC1)N1CC2C=CC=C(F)C2C1
InChIInChI=1S/C13H16FN/c1-9(10-5-6-10)15-7-11-3-2-4-13(14)12(11)8-15/h2-4,11-12H,5-8H2,1H3
InChIKeyPCIQINONIVGVIX-UHFFFAOYSA-N
MW205.28 g/mol
LogP3.03
Rot. Bonds1

About 2-(1-cyclopropylideneethyl)-4-fluoro-1,3,3a,7a-tetrahydroisoindole

2-(1-cyclopropylideneethyl)-4-fluoro-1,3,3a,7a-tetrahydroisoindole (PubChem CID 70291013) has the molecular formula C13H16FN and a molecular weight of 205.28 g/mol. Its IUPAC name is 2-(1-cyclopropylideneethyl)-4-fluoro-1,3,3a,7a-tetrahydroisoindole.

Molecular Properties

Compound Name2-(1-cyclopropylideneethyl)-4-fluoro-1,3,3a,7a-tetrahydroisoindole
PubChem CID70291013
Molecular FormulaC13H16FN
Molecular Weight205.28 g/mol
Exact Mass205.13
IUPAC Name2-(1-cyclopropylideneethyl)-4-fluoro-1,3,3a,7a-tetrahydroisoindole
SMILESCC(=C1CC1)N1CC2C=CC=C(F)C2C1
InChIInChI=1S/C13H16FN/c1-9(10-5-6-10)15-7-11-3-2-4-13(14)12(11)8-15/h2-4,11-12H,5-8H2,1H3
InChIKeyPCIQINONIVGVIX-UHFFFAOYSA-N
XLogP3.03
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.28
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-(1-cyclopropylideneethyl)-4-fluoro-1,3,3a,7a-tetrahydroisoindole?
The IUPAC name of 2-(1-cyclopropylideneethyl)-4-fluoro-1,3,3a,7a-tetrahydroisoindole (CID 70291013) is 2-(1-cyclopropylideneethyl)-4-fluoro-1,3,3a,7a-tetrahydroisoindole.
What is the SMILES notation for 2-(1-cyclopropylideneethyl)-4-fluoro-1,3,3a,7a-tetrahydroisoindole?
The canonical SMILES for 2-(1-cyclopropylideneethyl)-4-fluoro-1,3,3a,7a-tetrahydroisoindole is CC(=C1CC1)N1CC2C=CC=C(F)C2C1.
What is the InChIKey of 2-(1-cyclopropylideneethyl)-4-fluoro-1,3,3a,7a-tetrahydroisoindole?
The InChIKey is PCIQINONIVGVIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN/c1-9(10-5-6-10)15-7-11-3-2-4-13(14)12(11)8-15/h2-4,11-12H,5-8H2,1H3.
What are the key properties of 2-(1-cyclopropylideneethyl)-4-fluoro-1,3,3a,7a-tetrahydroisoindole?
2-(1-cyclopropylideneethyl)-4-fluoro-1,3,3a,7a-tetrahydroisoindole has a molecular weight of 205.28 g/mol, XLogP of 3.03, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-cyclopropylideneethyl)-4-fluoro-1,3,3a,7a-tetrahydroisoindole is sourced from PubChem (CID 70291013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).