1-[(1R,8S)-10-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-10-yl]-2,2,2-trifluoroethanone

C13H12F3NO — CID 11459491

IUPAC1-[(1R,8S)-10-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-10-yl]-2,2,2-trifluoroethanone
SMILESO=C(N1C[C@H]2C[C@@H](C1)c1ccccc12)C(F)(F)F
InChIInChI=1S/C13H12F3NO/c14-13(15,16)12(18)17-6-8-5-9(7-17)11-4-2-1-3-10(8)11/h1-4,8-9H,5-7H2/t8-,9+
InChIKeyLMOTUASGGOAXPT-DTORHVGOSA-N
MW255.24 g/mol
LogP2.66
Rot. Bonds

About 1-[(1R,8S)-10-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-10-yl]-2,2,2-trifluoroethanone

1-[(1R,8S)-10-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-10-yl]-2,2,2-trifluoroethanone (PubChem CID 11459491) has the molecular formula C13H12F3NO and a molecular weight of 255.24 g/mol. Its IUPAC name is 1-[(1R,8S)-10-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-10-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[(1R,8S)-10-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-10-yl]-2,2,2-trifluoroethanone
PubChem CID11459491
Molecular FormulaC13H12F3NO
Molecular Weight255.24 g/mol
Exact Mass255.09
IUPAC Name1-[(1R,8S)-10-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-10-yl]-2,2,2-trifluoroethanone
SMILESO=C(N1C[C@H]2C[C@@H](C1)c1ccccc12)C(F)(F)F
InChIInChI=1S/C13H12F3NO/c14-13(15,16)12(18)17-6-8-5-9(7-17)11-4-2-1-3-10(8)11/h1-4,8-9H,5-7H2/t8-,9+
InChIKeyLMOTUASGGOAXPT-DTORHVGOSA-N
XLogP2.66
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.24
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1-[(1R,8S)-10-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-10-yl]-2,2,2-trifluoroethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,8S)-10-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-10-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[(1R,8S)-10-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-10-yl]-2,2,2-trifluoroethanone (CID 11459491) is 1-[(1R,8S)-10-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-10-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[(1R,8S)-10-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-10-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[(1R,8S)-10-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-10-yl]-2,2,2-trifluoroethanone is O=C(N1C[C@H]2C[C@@H](C1)c1ccccc12)C(F)(F)F.
What is the InChIKey of 1-[(1R,8S)-10-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-10-yl]-2,2,2-trifluoroethanone?
The InChIKey is LMOTUASGGOAXPT-DTORHVGOSA-N. The full InChI is InChI=1S/C13H12F3NO/c14-13(15,16)12(18)17-6-8-5-9(7-17)11-4-2-1-3-10(8)11/h1-4,8-9H,5-7H2/t8-,9+.
What are the key properties of 1-[(1R,8S)-10-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-10-yl]-2,2,2-trifluoroethanone?
1-[(1R,8S)-10-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-10-yl]-2,2,2-trifluoroethanone has a molecular weight of 255.24 g/mol, XLogP of 2.66, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,8S)-10-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-10-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 11459491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).