(4aR,8aS)-5,5,8a-trimethyl-6-oxo-2-(2,2,2-trifluoroethyl)-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile

C15H19F3N2O — CID 135187962

IUPAC(4aR,8aS)-5,5,8a-trimethyl-6-oxo-2-(2,2,2-trifluoroethyl)-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile
SMILESCC1(C)C(=O)C(C#N)=C[C@]2(C)CN(CC(F)(F)F)CC[C@@H]12
InChIInChI=1S/C15H19F3N2O/c1-13(2)11-4-5-20(9-15(16,17)18)8-14(11,3)6-10(7-19)12(13)21/h6,11H,4-5,8-9H2,1-3H3/t11-,14+/m0/s1
InChIKeyDXQRFCSZTDNYBK-SMDDNHRTSA-N
MW300.32 g/mol
LogP2.94
Rot. Bonds1

About (4aR,8aS)-5,5,8a-trimethyl-6-oxo-2-(2,2,2-trifluoroethyl)-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile

(4aR,8aS)-5,5,8a-trimethyl-6-oxo-2-(2,2,2-trifluoroethyl)-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile (PubChem CID 135187962) has the molecular formula C15H19F3N2O and a molecular weight of 300.32 g/mol. Its IUPAC name is (4aR,8aS)-5,5,8a-trimethyl-6-oxo-2-(2,2,2-trifluoroethyl)-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile.

Molecular Properties

Compound Name(4aR,8aS)-5,5,8a-trimethyl-6-oxo-2-(2,2,2-trifluoroethyl)-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile
PubChem CID135187962
Molecular FormulaC15H19F3N2O
Molecular Weight300.32 g/mol
Exact Mass300.14
IUPAC Name(4aR,8aS)-5,5,8a-trimethyl-6-oxo-2-(2,2,2-trifluoroethyl)-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile
SMILESCC1(C)C(=O)C(C#N)=C[C@]2(C)CN(CC(F)(F)F)CC[C@@H]12
InChIInChI=1S/C15H19F3N2O/c1-13(2)11-4-5-20(9-15(16,17)18)8-14(11,3)6-10(7-19)12(13)21/h6,11H,4-5,8-9H2,1-3H3/t11-,14+/m0/s1
InChIKeyDXQRFCSZTDNYBK-SMDDNHRTSA-N
XLogP2.94
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.32
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (4aR,8aS)-5,5,8a-trimethyl-6-oxo-2-(2,2,2-trifluoroethyl)-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4aS,5E,8S,10R,12aR)-5-ethyl-10-(fluoromethyl)-1,1,4a-trimethyl-2,7-dioxo-8-(piperidin-1-ylmethyl)-8,9,10,11,12,12a-hexahydrobenzo[10]annulene-3-carbonitrile
CID 71215572
(4aR,8aS)-2-(2,2-difluoroethyl)-8a-ethyl-5,5-dimethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile
CID 135187197
(4aS,8aR)-2-(2-fluoroethyl)-5,5,8a-trimethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile
CID 135187208
(5aS,9aR)-2-(2,2-difluoroethyl)-6,6,9a-trimethyl-7-oxo-3,4,5,5a-tetrahydro-1H-2-benzazepine-8-carbonitrile
CID 135187356
(4aS,8aR)-2-[(2S)-2-fluoropropanoyl]-5,5,8a-trimethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile
CID 135187387
(4aS,8aR)-2-(2-fluoropropanoyl)-5,5,8a-trimethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile
CID 135187388
(4aS,8aR)-2-(2,2-difluoroethyl)-8a-ethyl-5,5-dimethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile
CID 135187424
(4aS,8aR)-2-(2,2-difluoroethyl)-5,5,8a-trimethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile
CID 135187593
(4aS,8aR)-5,5,8a-trimethyl-6-oxo-2-(2,2,2-trifluoroethyl)-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile
CID 135187610
(4aS,8aR)-2-acetyl-5,5,8a-trimethyl-7-(trifluoromethyl)-1,3,4,4a-tetrahydroisoquinolin-6-one
CID 135187761
(4aS,8aR)-5,5,8a-trimethyl-6-oxo-2-(2,2,2-trifluoroacetyl)-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile
CID 135187795
(4aS,8aR)-2-[(2R)-2-fluoropropanoyl]-5,5,8a-trimethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile
CID 135187802

Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-5,5,8a-trimethyl-6-oxo-2-(2,2,2-trifluoroethyl)-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile?
The IUPAC name of (4aR,8aS)-5,5,8a-trimethyl-6-oxo-2-(2,2,2-trifluoroethyl)-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile (CID 135187962) is (4aR,8aS)-5,5,8a-trimethyl-6-oxo-2-(2,2,2-trifluoroethyl)-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile.
What is the SMILES notation for (4aR,8aS)-5,5,8a-trimethyl-6-oxo-2-(2,2,2-trifluoroethyl)-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile?
The canonical SMILES for (4aR,8aS)-5,5,8a-trimethyl-6-oxo-2-(2,2,2-trifluoroethyl)-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile is CC1(C)C(=O)C(C#N)=C[C@]2(C)CN(CC(F)(F)F)CC[C@@H]12.
What is the InChIKey of (4aR,8aS)-5,5,8a-trimethyl-6-oxo-2-(2,2,2-trifluoroethyl)-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile?
The InChIKey is DXQRFCSZTDNYBK-SMDDNHRTSA-N. The full InChI is InChI=1S/C15H19F3N2O/c1-13(2)11-4-5-20(9-15(16,17)18)8-14(11,3)6-10(7-19)12(13)21/h6,11H,4-5,8-9H2,1-3H3/t11-,14+/m0/s1.
What are the key properties of (4aR,8aS)-5,5,8a-trimethyl-6-oxo-2-(2,2,2-trifluoroethyl)-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile?
(4aR,8aS)-5,5,8a-trimethyl-6-oxo-2-(2,2,2-trifluoroethyl)-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile has a molecular weight of 300.32 g/mol, XLogP of 2.94, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-5,5,8a-trimethyl-6-oxo-2-(2,2,2-trifluoroethyl)-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile is sourced from PubChem (CID 135187962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).