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

C15H19F3N2O — CID 135187610

IUPAC(4aS,8aR)-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+/m1/s1
InChIKeyDXQRFCSZTDNYBK-RISCZKNCSA-N
MW300.32 g/mol
LogP2.94
Rot. Bonds1

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

(4aS,8aR)-5,5,8a-trimethyl-6-oxo-2-(2,2,2-trifluoroethyl)-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile (PubChem CID 135187610) has the molecular formula C15H19F3N2O and a molecular weight of 300.32 g/mol. Its IUPAC name is (4aS,8aR)-5,5,8a-trimethyl-6-oxo-2-(2,2,2-trifluoroethyl)-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile.

Molecular Properties

Compound Name(4aS,8aR)-5,5,8a-trimethyl-6-oxo-2-(2,2,2-trifluoroethyl)-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile
PubChem CID135187610
Molecular FormulaC15H19F3N2O
Molecular Weight300.32 g/mol
Exact Mass300.14
IUPAC Name(4aS,8aR)-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+/m1/s1
InChIKeyDXQRFCSZTDNYBK-RISCZKNCSA-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

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Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-5,5,8a-trimethyl-6-oxo-2-(2,2,2-trifluoroethyl)-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile?
The IUPAC name of (4aS,8aR)-5,5,8a-trimethyl-6-oxo-2-(2,2,2-trifluoroethyl)-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile (CID 135187610) is (4aS,8aR)-5,5,8a-trimethyl-6-oxo-2-(2,2,2-trifluoroethyl)-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile.
What is the SMILES notation for (4aS,8aR)-5,5,8a-trimethyl-6-oxo-2-(2,2,2-trifluoroethyl)-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile?
The canonical SMILES for (4aS,8aR)-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 (4aS,8aR)-5,5,8a-trimethyl-6-oxo-2-(2,2,2-trifluoroethyl)-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile?
The InChIKey is DXQRFCSZTDNYBK-RISCZKNCSA-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+/m1/s1.
What are the key properties of (4aS,8aR)-5,5,8a-trimethyl-6-oxo-2-(2,2,2-trifluoroethyl)-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile?
(4aS,8aR)-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 (4aS,8aR)-5,5,8a-trimethyl-6-oxo-2-(2,2,2-trifluoroethyl)-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile is sourced from PubChem (CID 135187610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).