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

C15H20F2N2O — CID 142398041

IUPAC2-(2,2-difluoroethyl)-4a,5,5-trimethyl-6-oxo-1,3,4,8a-tetrahydroisoquinoline-7-carbonitrile
SMILESCC1(C)C(=O)C(C#N)=CC2CN(CC(F)F)CCC21C
InChIInChI=1S/C15H20F2N2O/c1-14(2)13(20)10(7-18)6-11-8-19(9-12(16)17)5-4-15(11,14)3/h6,11-12H,4-5,8-9H2,1-3H3
InChIKeyHJHRRKPFNRWDNJ-UHFFFAOYSA-N
MW282.33 g/mol
LogP2.64
Rot. Bonds2

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

2-(2,2-difluoroethyl)-4a,5,5-trimethyl-6-oxo-1,3,4,8a-tetrahydroisoquinoline-7-carbonitrile (PubChem CID 142398041) has the molecular formula C15H20F2N2O and a molecular weight of 282.33 g/mol. Its IUPAC name is 2-(2,2-difluoroethyl)-4a,5,5-trimethyl-6-oxo-1,3,4,8a-tetrahydroisoquinoline-7-carbonitrile.

Molecular Properties

Compound Name2-(2,2-difluoroethyl)-4a,5,5-trimethyl-6-oxo-1,3,4,8a-tetrahydroisoquinoline-7-carbonitrile
PubChem CID142398041
Molecular FormulaC15H20F2N2O
Molecular Weight282.33 g/mol
Exact Mass282.15
IUPAC Name2-(2,2-difluoroethyl)-4a,5,5-trimethyl-6-oxo-1,3,4,8a-tetrahydroisoquinoline-7-carbonitrile
SMILESCC1(C)C(=O)C(C#N)=CC2CN(CC(F)F)CCC21C
InChIInChI=1S/C15H20F2N2O/c1-14(2)13(20)10(7-18)6-11-8-19(9-12(16)17)5-4-15(11,14)3/h6,11-12H,4-5,8-9H2,1-3H3
InChIKeyHJHRRKPFNRWDNJ-UHFFFAOYSA-N
XLogP2.64
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.33
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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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 2-(2,2-difluoroethyl)-4a,5,5-trimethyl-6-oxo-1,3,4,8a-tetrahydroisoquinoline-7-carbonitrile?
The IUPAC name of 2-(2,2-difluoroethyl)-4a,5,5-trimethyl-6-oxo-1,3,4,8a-tetrahydroisoquinoline-7-carbonitrile (CID 142398041) is 2-(2,2-difluoroethyl)-4a,5,5-trimethyl-6-oxo-1,3,4,8a-tetrahydroisoquinoline-7-carbonitrile.
What is the SMILES notation for 2-(2,2-difluoroethyl)-4a,5,5-trimethyl-6-oxo-1,3,4,8a-tetrahydroisoquinoline-7-carbonitrile?
The canonical SMILES for 2-(2,2-difluoroethyl)-4a,5,5-trimethyl-6-oxo-1,3,4,8a-tetrahydroisoquinoline-7-carbonitrile is CC1(C)C(=O)C(C#N)=CC2CN(CC(F)F)CCC21C.
What is the InChIKey of 2-(2,2-difluoroethyl)-4a,5,5-trimethyl-6-oxo-1,3,4,8a-tetrahydroisoquinoline-7-carbonitrile?
The InChIKey is HJHRRKPFNRWDNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F2N2O/c1-14(2)13(20)10(7-18)6-11-8-19(9-12(16)17)5-4-15(11,14)3/h6,11-12H,4-5,8-9H2,1-3H3.
What are the key properties of 2-(2,2-difluoroethyl)-4a,5,5-trimethyl-6-oxo-1,3,4,8a-tetrahydroisoquinoline-7-carbonitrile?
2-(2,2-difluoroethyl)-4a,5,5-trimethyl-6-oxo-1,3,4,8a-tetrahydroisoquinoline-7-carbonitrile has a molecular weight of 282.33 g/mol, XLogP of 2.64, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-difluoroethyl)-4a,5,5-trimethyl-6-oxo-1,3,4,8a-tetrahydroisoquinoline-7-carbonitrile is sourced from PubChem (CID 142398041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).