(4aR,8aS)-5,5-difluoro-2,3,4,4a,6,7,8,8a-octahydro-1H-isoquinoline;hydrochloride

C9H16ClF2N — CID 155819804

IUPAC(4aR,8aS)-5,5-difluoro-2,3,4,4a,6,7,8,8a-octahydro-1H-isoquinoline;hydrochloride
SMILESCl.FC1(F)CCC[C@@H]2CNCC[C@H]21
InChIInChI=1S/C9H15F2N.ClH/c10-9(11)4-1-2-7-6-12-5-3-8(7)9;/h7-8,12H,1-6H2;1H/t7-,8-;/m1./s1
InChIKeyGIULAPPDONVJJH-SCLLHFNJSA-N
MW211.68 g/mol
LogP2.45
Rot. Bonds

About (4aR,8aS)-5,5-difluoro-2,3,4,4a,6,7,8,8a-octahydro-1H-isoquinoline;hydrochloride

(4aR,8aS)-5,5-difluoro-2,3,4,4a,6,7,8,8a-octahydro-1H-isoquinoline;hydrochloride (PubChem CID 155819804) has the molecular formula C9H16ClF2N and a molecular weight of 211.68 g/mol. Its IUPAC name is (4aR,8aS)-5,5-difluoro-2,3,4,4a,6,7,8,8a-octahydro-1H-isoquinoline;hydrochloride.

Molecular Properties

Compound Name(4aR,8aS)-5,5-difluoro-2,3,4,4a,6,7,8,8a-octahydro-1H-isoquinoline;hydrochloride
PubChem CID155819804
Molecular FormulaC9H16ClF2N
Molecular Weight211.68 g/mol
Exact Mass211.09
IUPAC Name(4aR,8aS)-5,5-difluoro-2,3,4,4a,6,7,8,8a-octahydro-1H-isoquinoline;hydrochloride
SMILESCl.FC1(F)CCC[C@@H]2CNCC[C@H]21
InChIInChI=1S/C9H15F2N.ClH/c10-9(11)4-1-2-7-6-12-5-3-8(7)9;/h7-8,12H,1-6H2;1H/t7-,8-;/m1./s1
InChIKeyGIULAPPDONVJJH-SCLLHFNJSA-N
XLogP2.45
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.68
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-5,5-difluoro-2,3,4,4a,6,7,8,8a-octahydro-1H-isoquinoline;hydrochloride?
The IUPAC name of (4aR,8aS)-5,5-difluoro-2,3,4,4a,6,7,8,8a-octahydro-1H-isoquinoline;hydrochloride (CID 155819804) is (4aR,8aS)-5,5-difluoro-2,3,4,4a,6,7,8,8a-octahydro-1H-isoquinoline;hydrochloride.
What is the SMILES notation for (4aR,8aS)-5,5-difluoro-2,3,4,4a,6,7,8,8a-octahydro-1H-isoquinoline;hydrochloride?
The canonical SMILES for (4aR,8aS)-5,5-difluoro-2,3,4,4a,6,7,8,8a-octahydro-1H-isoquinoline;hydrochloride is Cl.FC1(F)CCC[C@@H]2CNCC[C@H]21.
What is the InChIKey of (4aR,8aS)-5,5-difluoro-2,3,4,4a,6,7,8,8a-octahydro-1H-isoquinoline;hydrochloride?
The InChIKey is GIULAPPDONVJJH-SCLLHFNJSA-N. The full InChI is InChI=1S/C9H15F2N.ClH/c10-9(11)4-1-2-7-6-12-5-3-8(7)9;/h7-8,12H,1-6H2;1H/t7-,8-;/m1./s1.
What are the key properties of (4aR,8aS)-5,5-difluoro-2,3,4,4a,6,7,8,8a-octahydro-1H-isoquinoline;hydrochloride?
(4aR,8aS)-5,5-difluoro-2,3,4,4a,6,7,8,8a-octahydro-1H-isoquinoline;hydrochloride has a molecular weight of 211.68 g/mol, XLogP of 2.45, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-5,5-difluoro-2,3,4,4a,6,7,8,8a-octahydro-1H-isoquinoline;hydrochloride is sourced from PubChem (CID 155819804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).