5,5-dimethyl-6-oxo-2-(2,2,2-trifluoroacetyl)-3,4,4a,8a-tetrahydro-1H-isoquinoline-7-carbonitrile

C14H15F3N2O2 — CID 135194469

IUPAC5,5-dimethyl-6-oxo-2-(2,2,2-trifluoroacetyl)-3,4,4a,8a-tetrahydro-1H-isoquinoline-7-carbonitrile
SMILESCC1(C)C(=O)C(C#N)=CC2CN(C(=O)C(F)(F)F)CCC21
InChIInChI=1S/C14H15F3N2O2/c1-13(2)10-3-4-19(12(21)14(15,16)17)7-9(10)5-8(6-18)11(13)20/h5,9-10H,3-4,7H2,1-2H3
InChIKeyKKEGSPRETYJPNI-UHFFFAOYSA-N
MW300.28 g/mol
LogP2.07
Rot. Bonds

About 5,5-dimethyl-6-oxo-2-(2,2,2-trifluoroacetyl)-3,4,4a,8a-tetrahydro-1H-isoquinoline-7-carbonitrile

5,5-dimethyl-6-oxo-2-(2,2,2-trifluoroacetyl)-3,4,4a,8a-tetrahydro-1H-isoquinoline-7-carbonitrile (PubChem CID 135194469) has the molecular formula C14H15F3N2O2 and a molecular weight of 300.28 g/mol. Its IUPAC name is 5,5-dimethyl-6-oxo-2-(2,2,2-trifluoroacetyl)-3,4,4a,8a-tetrahydro-1H-isoquinoline-7-carbonitrile.

Molecular Properties

Compound Name5,5-dimethyl-6-oxo-2-(2,2,2-trifluoroacetyl)-3,4,4a,8a-tetrahydro-1H-isoquinoline-7-carbonitrile
PubChem CID135194469
Molecular FormulaC14H15F3N2O2
Molecular Weight300.28 g/mol
Exact Mass300.11
IUPAC Name5,5-dimethyl-6-oxo-2-(2,2,2-trifluoroacetyl)-3,4,4a,8a-tetrahydro-1H-isoquinoline-7-carbonitrile
SMILESCC1(C)C(=O)C(C#N)=CC2CN(C(=O)C(F)(F)F)CCC21
InChIInChI=1S/C14H15F3N2O2/c1-13(2)10-3-4-19(12(21)14(15,16)17)7-9(10)5-8(6-18)11(13)20/h5,9-10H,3-4,7H2,1-2H3
InChIKeyKKEGSPRETYJPNI-UHFFFAOYSA-N
XLogP2.07
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.28
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 5,5-dimethyl-6-oxo-2-(2,2,2-trifluoroacetyl)-3,4,4a,8a-tetrahydro-1H-isoquinoline-7-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-6-oxo-2-(2,2,2-trifluoroacetyl)-3,4,4a,8a-tetrahydro-1H-isoquinoline-7-carbonitrile?
The IUPAC name of 5,5-dimethyl-6-oxo-2-(2,2,2-trifluoroacetyl)-3,4,4a,8a-tetrahydro-1H-isoquinoline-7-carbonitrile (CID 135194469) is 5,5-dimethyl-6-oxo-2-(2,2,2-trifluoroacetyl)-3,4,4a,8a-tetrahydro-1H-isoquinoline-7-carbonitrile.
What is the SMILES notation for 5,5-dimethyl-6-oxo-2-(2,2,2-trifluoroacetyl)-3,4,4a,8a-tetrahydro-1H-isoquinoline-7-carbonitrile?
The canonical SMILES for 5,5-dimethyl-6-oxo-2-(2,2,2-trifluoroacetyl)-3,4,4a,8a-tetrahydro-1H-isoquinoline-7-carbonitrile is CC1(C)C(=O)C(C#N)=CC2CN(C(=O)C(F)(F)F)CCC21.
What is the InChIKey of 5,5-dimethyl-6-oxo-2-(2,2,2-trifluoroacetyl)-3,4,4a,8a-tetrahydro-1H-isoquinoline-7-carbonitrile?
The InChIKey is KKEGSPRETYJPNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N2O2/c1-13(2)10-3-4-19(12(21)14(15,16)17)7-9(10)5-8(6-18)11(13)20/h5,9-10H,3-4,7H2,1-2H3.
What are the key properties of 5,5-dimethyl-6-oxo-2-(2,2,2-trifluoroacetyl)-3,4,4a,8a-tetrahydro-1H-isoquinoline-7-carbonitrile?
5,5-dimethyl-6-oxo-2-(2,2,2-trifluoroacetyl)-3,4,4a,8a-tetrahydro-1H-isoquinoline-7-carbonitrile has a molecular weight of 300.28 g/mol, XLogP of 2.07, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-6-oxo-2-(2,2,2-trifluoroacetyl)-3,4,4a,8a-tetrahydro-1H-isoquinoline-7-carbonitrile is sourced from PubChem (CID 135194469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).