(1R,4aS,8aR)-1-(4-fluorophenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-4a-ol

C15H21FNO+ — CID 7248162

IUPAC(1R,4aS,8aR)-1-(4-fluorophenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-4a-ol
SMILESO[C@]12CCCC[C@@H]1[C@H](c1ccc(F)cc1)[NH2+]CC2
InChIInChI=1S/C15H20FNO/c16-12-6-4-11(5-7-12)14-13-3-1-2-8-15(13,18)9-10-17-14/h4-7,13-14,17-18H,1-3,8-10H2/p+1/t13-,14+,15+/m1/s1
InChIKeyDQJVTBCKCFMOEZ-ILXRZTDVSA-O
MW250.34 g/mol
LogP1.76
Rot. Bonds1

About (1R,4aS,8aR)-1-(4-fluorophenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-4a-ol

(1R,4aS,8aR)-1-(4-fluorophenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-4a-ol (PubChem CID 7248162) has the molecular formula C15H21FNO+ and a molecular weight of 250.34 g/mol. Its IUPAC name is (1R,4aS,8aR)-1-(4-fluorophenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-4a-ol.

Molecular Properties

Compound Name(1R,4aS,8aR)-1-(4-fluorophenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-4a-ol
PubChem CID7248162
Molecular FormulaC15H21FNO+
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name(1R,4aS,8aR)-1-(4-fluorophenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-4a-ol
SMILESO[C@]12CCCC[C@@H]1[C@H](c1ccc(F)cc1)[NH2+]CC2
InChIInChI=1S/C15H20FNO/c16-12-6-4-11(5-7-12)14-13-3-1-2-8-15(13,18)9-10-17-14/h4-7,13-14,17-18H,1-3,8-10H2/p+1/t13-,14+,15+/m1/s1
InChIKeyDQJVTBCKCFMOEZ-ILXRZTDVSA-O
XLogP1.76
TPSA36.84 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (1R,4aS,8aR)-1-(4-fluorophenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-4a-ol?
The IUPAC name of (1R,4aS,8aR)-1-(4-fluorophenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-4a-ol (CID 7248162) is (1R,4aS,8aR)-1-(4-fluorophenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-4a-ol.
What is the SMILES notation for (1R,4aS,8aR)-1-(4-fluorophenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-4a-ol?
The canonical SMILES for (1R,4aS,8aR)-1-(4-fluorophenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-4a-ol is O[C@]12CCCC[C@@H]1[C@H](c1ccc(F)cc1)[NH2+]CC2.
What is the InChIKey of (1R,4aS,8aR)-1-(4-fluorophenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-4a-ol?
The InChIKey is DQJVTBCKCFMOEZ-ILXRZTDVSA-O. The full InChI is InChI=1S/C15H20FNO/c16-12-6-4-11(5-7-12)14-13-3-1-2-8-15(13,18)9-10-17-14/h4-7,13-14,17-18H,1-3,8-10H2/p+1/t13-,14+,15+/m1/s1.
What are the key properties of (1R,4aS,8aR)-1-(4-fluorophenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-4a-ol?
(1R,4aS,8aR)-1-(4-fluorophenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-4a-ol has a molecular weight of 250.34 g/mol, XLogP of 1.76, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4aS,8aR)-1-(4-fluorophenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-4a-ol is sourced from PubChem (CID 7248162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).