(4aR,8aS)-2-(2,2-difluoroethyl)-8a-ethyl-5,5-dimethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile

C16H22F2N2O — CID 135187197

IUPAC(4aR,8aS)-2-(2,2-difluoroethyl)-8a-ethyl-5,5-dimethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile
SMILESCC[C@]12C=C(C#N)C(=O)C(C)(C)[C@@H]1CCN(CC(F)F)C2
InChIInChI=1S/C16H22F2N2O/c1-4-16-7-11(8-19)14(21)15(2,3)12(16)5-6-20(10-16)9-13(17)18/h7,12-13H,4-6,9-10H2,1-3H3/t12-,16+/m0/s1
InChIKeyARUYIYHJIZTURB-BLLLJJGKSA-N
MW296.36 g/mol
LogP3.03
Rot. Bonds3

About (4aR,8aS)-2-(2,2-difluoroethyl)-8a-ethyl-5,5-dimethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile

(4aR,8aS)-2-(2,2-difluoroethyl)-8a-ethyl-5,5-dimethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile (PubChem CID 135187197) has the molecular formula C16H22F2N2O and a molecular weight of 296.36 g/mol. Its IUPAC name is (4aR,8aS)-2-(2,2-difluoroethyl)-8a-ethyl-5,5-dimethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile.

Molecular Properties

Compound Name(4aR,8aS)-2-(2,2-difluoroethyl)-8a-ethyl-5,5-dimethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile
PubChem CID135187197
Molecular FormulaC16H22F2N2O
Molecular Weight296.36 g/mol
Exact Mass296.17
IUPAC Name(4aR,8aS)-2-(2,2-difluoroethyl)-8a-ethyl-5,5-dimethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile
SMILESCC[C@]12C=C(C#N)C(=O)C(C)(C)[C@@H]1CCN(CC(F)F)C2
InChIInChI=1S/C16H22F2N2O/c1-4-16-7-11(8-19)14(21)15(2,3)12(16)5-6-20(10-16)9-13(17)18/h7,12-13H,4-6,9-10H2,1-3H3/t12-,16+/m0/s1
InChIKeyARUYIYHJIZTURB-BLLLJJGKSA-N
XLogP3.03
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.36
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-2-(2,2-difluoroethyl)-8a-ethyl-5,5-dimethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile?
The IUPAC name of (4aR,8aS)-2-(2,2-difluoroethyl)-8a-ethyl-5,5-dimethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile (CID 135187197) is (4aR,8aS)-2-(2,2-difluoroethyl)-8a-ethyl-5,5-dimethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile.
What is the SMILES notation for (4aR,8aS)-2-(2,2-difluoroethyl)-8a-ethyl-5,5-dimethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile?
The canonical SMILES for (4aR,8aS)-2-(2,2-difluoroethyl)-8a-ethyl-5,5-dimethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile is CC[C@]12C=C(C#N)C(=O)C(C)(C)[C@@H]1CCN(CC(F)F)C2.
What is the InChIKey of (4aR,8aS)-2-(2,2-difluoroethyl)-8a-ethyl-5,5-dimethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile?
The InChIKey is ARUYIYHJIZTURB-BLLLJJGKSA-N. The full InChI is InChI=1S/C16H22F2N2O/c1-4-16-7-11(8-19)14(21)15(2,3)12(16)5-6-20(10-16)9-13(17)18/h7,12-13H,4-6,9-10H2,1-3H3/t12-,16+/m0/s1.
What are the key properties of (4aR,8aS)-2-(2,2-difluoroethyl)-8a-ethyl-5,5-dimethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile?
(4aR,8aS)-2-(2,2-difluoroethyl)-8a-ethyl-5,5-dimethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile has a molecular weight of 296.36 g/mol, XLogP of 3.03, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-2-(2,2-difluoroethyl)-8a-ethyl-5,5-dimethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile is sourced from PubChem (CID 135187197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).