2,2,2-trifluoro-1-(7-nitro-3,4,4a,5-tetrahydro-1H-isoquinolin-2-yl)ethanone

C11H11F3N2O3 — CID 86757016

IUPAC2,2,2-trifluoro-1-(7-nitro-3,4,4a,5-tetrahydro-1H-isoquinolin-2-yl)ethanone
SMILESO=C(N1CCC2CC=C([N+](=O)[O-])C=C2C1)C(F)(F)F
InChIInChI=1S/C11H11F3N2O3/c12-11(13,14)10(17)15-4-3-7-1-2-9(16(18)19)5-8(7)6-15/h2,5,7H,1,3-4,6H2
InChIKeyUIUVZNDFDIVPBV-UHFFFAOYSA-N
MW276.21 g/mol
LogP1.89
Rot. Bonds1

About 2,2,2-trifluoro-1-(7-nitro-3,4,4a,5-tetrahydro-1H-isoquinolin-2-yl)ethanone

2,2,2-trifluoro-1-(7-nitro-3,4,4a,5-tetrahydro-1H-isoquinolin-2-yl)ethanone (PubChem CID 86757016) has the molecular formula C11H11F3N2O3 and a molecular weight of 276.21 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-(7-nitro-3,4,4a,5-tetrahydro-1H-isoquinolin-2-yl)ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-(7-nitro-3,4,4a,5-tetrahydro-1H-isoquinolin-2-yl)ethanone
PubChem CID86757016
Molecular FormulaC11H11F3N2O3
Molecular Weight276.21 g/mol
Exact Mass276.07
IUPAC Name2,2,2-trifluoro-1-(7-nitro-3,4,4a,5-tetrahydro-1H-isoquinolin-2-yl)ethanone
SMILESO=C(N1CCC2CC=C([N+](=O)[O-])C=C2C1)C(F)(F)F
InChIInChI=1S/C11H11F3N2O3/c12-11(13,14)10(17)15-4-3-7-1-2-9(16(18)19)5-8(7)6-15/h2,5,7H,1,3-4,6H2
InChIKeyUIUVZNDFDIVPBV-UHFFFAOYSA-N
XLogP1.89
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.21
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-(7-nitro-3,4,4a,5-tetrahydro-1H-isoquinolin-2-yl)ethanone?
The IUPAC name of 2,2,2-trifluoro-1-(7-nitro-3,4,4a,5-tetrahydro-1H-isoquinolin-2-yl)ethanone (CID 86757016) is 2,2,2-trifluoro-1-(7-nitro-3,4,4a,5-tetrahydro-1H-isoquinolin-2-yl)ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-(7-nitro-3,4,4a,5-tetrahydro-1H-isoquinolin-2-yl)ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-(7-nitro-3,4,4a,5-tetrahydro-1H-isoquinolin-2-yl)ethanone is O=C(N1CCC2CC=C([N+](=O)[O-])C=C2C1)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-1-(7-nitro-3,4,4a,5-tetrahydro-1H-isoquinolin-2-yl)ethanone?
The InChIKey is UIUVZNDFDIVPBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N2O3/c12-11(13,14)10(17)15-4-3-7-1-2-9(16(18)19)5-8(7)6-15/h2,5,7H,1,3-4,6H2.
What are the key properties of 2,2,2-trifluoro-1-(7-nitro-3,4,4a,5-tetrahydro-1H-isoquinolin-2-yl)ethanone?
2,2,2-trifluoro-1-(7-nitro-3,4,4a,5-tetrahydro-1H-isoquinolin-2-yl)ethanone has a molecular weight of 276.21 g/mol, XLogP of 1.89, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-(7-nitro-3,4,4a,5-tetrahydro-1H-isoquinolin-2-yl)ethanone is sourced from PubChem (CID 86757016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).