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

C15H20FNO — CID 15331545

IUPAC(4aS,8aR)-6-(4-fluorophenyl)-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinolin-6-ol
SMILESOC1(c2ccc(F)cc2)CC[C@H]2CNCC[C@H]2C1
InChIInChI=1S/C15H20FNO/c16-14-3-1-13(2-4-14)15(18)7-5-12-10-17-8-6-11(12)9-15/h1-4,11-12,17-18H,5-10H2/t11-,12-,15?/m0/s1
InChIKeySHIKTFSZZCZTSH-GYZKLXCISA-N
MW249.33 g/mol
LogP2.42
Rot. Bonds1

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

(4aS,8aR)-6-(4-fluorophenyl)-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinolin-6-ol (PubChem CID 15331545) has the molecular formula C15H20FNO and a molecular weight of 249.33 g/mol. Its IUPAC name is (4aS,8aR)-6-(4-fluorophenyl)-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinolin-6-ol.

Molecular Properties

Compound Name(4aS,8aR)-6-(4-fluorophenyl)-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinolin-6-ol
PubChem CID15331545
Molecular FormulaC15H20FNO
Molecular Weight249.33 g/mol
Exact Mass249.15
IUPAC Name(4aS,8aR)-6-(4-fluorophenyl)-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinolin-6-ol
SMILESOC1(c2ccc(F)cc2)CC[C@H]2CNCC[C@H]2C1
InChIInChI=1S/C15H20FNO/c16-14-3-1-13(2-4-14)15(18)7-5-12-10-17-8-6-11(12)9-15/h1-4,11-12,17-18H,5-10H2/t11-,12-,15?/m0/s1
InChIKeySHIKTFSZZCZTSH-GYZKLXCISA-N
XLogP2.42
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.33
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-6-(4-fluorophenyl)-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinolin-6-ol?
The IUPAC name of (4aS,8aR)-6-(4-fluorophenyl)-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinolin-6-ol (CID 15331545) is (4aS,8aR)-6-(4-fluorophenyl)-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinolin-6-ol.
What is the SMILES notation for (4aS,8aR)-6-(4-fluorophenyl)-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinolin-6-ol?
The canonical SMILES for (4aS,8aR)-6-(4-fluorophenyl)-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinolin-6-ol is OC1(c2ccc(F)cc2)CC[C@H]2CNCC[C@H]2C1.
What is the InChIKey of (4aS,8aR)-6-(4-fluorophenyl)-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinolin-6-ol?
The InChIKey is SHIKTFSZZCZTSH-GYZKLXCISA-N. The full InChI is InChI=1S/C15H20FNO/c16-14-3-1-13(2-4-14)15(18)7-5-12-10-17-8-6-11(12)9-15/h1-4,11-12,17-18H,5-10H2/t11-,12-,15?/m0/s1.
What are the key properties of (4aS,8aR)-6-(4-fluorophenyl)-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinolin-6-ol?
(4aS,8aR)-6-(4-fluorophenyl)-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinolin-6-ol has a molecular weight of 249.33 g/mol, XLogP of 2.42, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-6-(4-fluorophenyl)-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinolin-6-ol is sourced from PubChem (CID 15331545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).