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

C12H11F3N2O — CID 140810730

IUPAC2-(2,2,2-trifluoroacetyl)-3,4,4a,5-tetrahydro-1H-isoquinoline-7-carbonitrile
SMILESN#CC1=CCC2CCN(C(=O)C(F)(F)F)CC2=C1
InChIInChI=1S/C12H11F3N2O/c13-12(14,15)11(18)17-4-3-9-2-1-8(6-16)5-10(9)7-17/h1,5,9H,2-4,7H2
InChIKeySETKYIGMQNKMGB-UHFFFAOYSA-N
MW256.23 g/mol
LogP2.18
Rot. Bonds

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

2-(2,2,2-trifluoroacetyl)-3,4,4a,5-tetrahydro-1H-isoquinoline-7-carbonitrile (PubChem CID 140810730) has the molecular formula C12H11F3N2O and a molecular weight of 256.23 g/mol. Its IUPAC name is 2-(2,2,2-trifluoroacetyl)-3,4,4a,5-tetrahydro-1H-isoquinoline-7-carbonitrile.

Molecular Properties

Compound Name2-(2,2,2-trifluoroacetyl)-3,4,4a,5-tetrahydro-1H-isoquinoline-7-carbonitrile
PubChem CID140810730
Molecular FormulaC12H11F3N2O
Molecular Weight256.23 g/mol
Exact Mass256.08
IUPAC Name2-(2,2,2-trifluoroacetyl)-3,4,4a,5-tetrahydro-1H-isoquinoline-7-carbonitrile
SMILESN#CC1=CCC2CCN(C(=O)C(F)(F)F)CC2=C1
InChIInChI=1S/C12H11F3N2O/c13-12(14,15)11(18)17-4-3-9-2-1-8(6-16)5-10(9)7-17/h1,5,9H,2-4,7H2
InChIKeySETKYIGMQNKMGB-UHFFFAOYSA-N
XLogP2.18
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.23
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2,2-trifluoroacetyl)-3,4,4a,5-tetrahydro-1H-isoquinoline-7-carbonitrile?
The IUPAC name of 2-(2,2,2-trifluoroacetyl)-3,4,4a,5-tetrahydro-1H-isoquinoline-7-carbonitrile (CID 140810730) is 2-(2,2,2-trifluoroacetyl)-3,4,4a,5-tetrahydro-1H-isoquinoline-7-carbonitrile.
What is the SMILES notation for 2-(2,2,2-trifluoroacetyl)-3,4,4a,5-tetrahydro-1H-isoquinoline-7-carbonitrile?
The canonical SMILES for 2-(2,2,2-trifluoroacetyl)-3,4,4a,5-tetrahydro-1H-isoquinoline-7-carbonitrile is N#CC1=CCC2CCN(C(=O)C(F)(F)F)CC2=C1.
What is the InChIKey of 2-(2,2,2-trifluoroacetyl)-3,4,4a,5-tetrahydro-1H-isoquinoline-7-carbonitrile?
The InChIKey is SETKYIGMQNKMGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N2O/c13-12(14,15)11(18)17-4-3-9-2-1-8(6-16)5-10(9)7-17/h1,5,9H,2-4,7H2.
What are the key properties of 2-(2,2,2-trifluoroacetyl)-3,4,4a,5-tetrahydro-1H-isoquinoline-7-carbonitrile?
2-(2,2,2-trifluoroacetyl)-3,4,4a,5-tetrahydro-1H-isoquinoline-7-carbonitrile has a molecular weight of 256.23 g/mol, XLogP of 2.18, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2,2-trifluoroacetyl)-3,4,4a,5-tetrahydro-1H-isoquinoline-7-carbonitrile is sourced from PubChem (CID 140810730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).