5-(2-cyclohexyl-2,2-difluoroethyl)-6-fluoro-5a,9a-dihydro-5H-imidazo[5,1-a]isoindole

C18H21F3N2 — CID 162574904

IUPAC5-(2-cyclohexyl-2,2-difluoroethyl)-6-fluoro-5a,9a-dihydro-5H-imidazo[5,1-a]isoindole
SMILESFC1=CC=CC2c3cncn3C(CC(F)(F)C3CCCCC3)C12
InChIInChI=1S/C18H21F3N2/c19-14-8-4-7-13-16-10-22-11-23(16)15(17(13)14)9-18(20,21)12-5-2-1-3-6-12/h4,7-8,10-13,15,17H,1-3,5-6,9H2
InChIKeyKSTPMKFGDWDBOL-UHFFFAOYSA-N
MW322.37 g/mol
LogP5.17
Rot. Bonds3

About 5-(2-cyclohexyl-2,2-difluoroethyl)-6-fluoro-5a,9a-dihydro-5H-imidazo[5,1-a]isoindole

5-(2-cyclohexyl-2,2-difluoroethyl)-6-fluoro-5a,9a-dihydro-5H-imidazo[5,1-a]isoindole (PubChem CID 162574904) has the molecular formula C18H21F3N2 and a molecular weight of 322.37 g/mol. Its IUPAC name is 5-(2-cyclohexyl-2,2-difluoroethyl)-6-fluoro-5a,9a-dihydro-5H-imidazo[5,1-a]isoindole.

Molecular Properties

Compound Name5-(2-cyclohexyl-2,2-difluoroethyl)-6-fluoro-5a,9a-dihydro-5H-imidazo[5,1-a]isoindole
PubChem CID162574904
Molecular FormulaC18H21F3N2
Molecular Weight322.37 g/mol
Exact Mass322.17
IUPAC Name5-(2-cyclohexyl-2,2-difluoroethyl)-6-fluoro-5a,9a-dihydro-5H-imidazo[5,1-a]isoindole
SMILESFC1=CC=CC2c3cncn3C(CC(F)(F)C3CCCCC3)C12
InChIInChI=1S/C18H21F3N2/c19-14-8-4-7-13-16-10-22-11-23(16)15(17(13)14)9-18(20,21)12-5-2-1-3-6-12/h4,7-8,10-13,15,17H,1-3,5-6,9H2
InChIKeyKSTPMKFGDWDBOL-UHFFFAOYSA-N
XLogP5.17
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.37
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(2-cyclohexyl-2,2-difluoroethyl)-6-fluoro-5a,9a-dihydro-5H-imidazo[5,1-a]isoindole?
The IUPAC name of 5-(2-cyclohexyl-2,2-difluoroethyl)-6-fluoro-5a,9a-dihydro-5H-imidazo[5,1-a]isoindole (CID 162574904) is 5-(2-cyclohexyl-2,2-difluoroethyl)-6-fluoro-5a,9a-dihydro-5H-imidazo[5,1-a]isoindole.
What is the SMILES notation for 5-(2-cyclohexyl-2,2-difluoroethyl)-6-fluoro-5a,9a-dihydro-5H-imidazo[5,1-a]isoindole?
The canonical SMILES for 5-(2-cyclohexyl-2,2-difluoroethyl)-6-fluoro-5a,9a-dihydro-5H-imidazo[5,1-a]isoindole is FC1=CC=CC2c3cncn3C(CC(F)(F)C3CCCCC3)C12.
What is the InChIKey of 5-(2-cyclohexyl-2,2-difluoroethyl)-6-fluoro-5a,9a-dihydro-5H-imidazo[5,1-a]isoindole?
The InChIKey is KSTPMKFGDWDBOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N2/c19-14-8-4-7-13-16-10-22-11-23(16)15(17(13)14)9-18(20,21)12-5-2-1-3-6-12/h4,7-8,10-13,15,17H,1-3,5-6,9H2.
What are the key properties of 5-(2-cyclohexyl-2,2-difluoroethyl)-6-fluoro-5a,9a-dihydro-5H-imidazo[5,1-a]isoindole?
5-(2-cyclohexyl-2,2-difluoroethyl)-6-fluoro-5a,9a-dihydro-5H-imidazo[5,1-a]isoindole has a molecular weight of 322.37 g/mol, XLogP of 5.17, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-cyclohexyl-2,2-difluoroethyl)-6-fluoro-5a,9a-dihydro-5H-imidazo[5,1-a]isoindole is sourced from PubChem (CID 162574904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).