2,2,2-trifluoro-1-[(9R,13R)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-trien-4-yl]ethanone

C13H14F3N3O — CID 21044383

IUPAC2,2,2-trifluoro-1-[(9R,13R)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-trien-4-yl]ethanone
SMILESC[C@@H]1CNC[C@H]2Cc3ccc(C(=O)C(F)(F)F)nc3N21
InChIInChI=1S/C13H14F3N3O/c1-7-5-17-6-9-4-8-2-3-10(11(20)13(14,15)16)18-12(8)19(7)9/h2-3,7,9,17H,4-6H2,1H3/t7-,9-/m1/s1
InChIKeyHJFGZBJISWWICI-VXNVDRBHSA-N
MW285.27 g/mol
LogP1.55
Rot. Bonds1

About 2,2,2-trifluoro-1-[(9R,13R)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-trien-4-yl]ethanone

2,2,2-trifluoro-1-[(9R,13R)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-trien-4-yl]ethanone (PubChem CID 21044383) has the molecular formula C13H14F3N3O and a molecular weight of 285.27 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[(9R,13R)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-trien-4-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[(9R,13R)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-trien-4-yl]ethanone
PubChem CID21044383
Molecular FormulaC13H14F3N3O
Molecular Weight285.27 g/mol
Exact Mass285.11
IUPAC Name2,2,2-trifluoro-1-[(9R,13R)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-trien-4-yl]ethanone
SMILESC[C@@H]1CNC[C@H]2Cc3ccc(C(=O)C(F)(F)F)nc3N21
InChIInChI=1S/C13H14F3N3O/c1-7-5-17-6-9-4-8-2-3-10(11(20)13(14,15)16)18-12(8)19(7)9/h2-3,7,9,17H,4-6H2,1H3/t7-,9-/m1/s1
InChIKeyHJFGZBJISWWICI-VXNVDRBHSA-N
XLogP1.55
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.27
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2,2,2-trifluoro-1-[(9R,13R)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-trien-4-yl]ethanone 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 2,2,2-trifluoro-1-[(9R,13R)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-trien-4-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[(9R,13R)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-trien-4-yl]ethanone (CID 21044383) is 2,2,2-trifluoro-1-[(9R,13R)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-trien-4-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[(9R,13R)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-trien-4-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[(9R,13R)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-trien-4-yl]ethanone is C[C@@H]1CNC[C@H]2Cc3ccc(C(=O)C(F)(F)F)nc3N21.
What is the InChIKey of 2,2,2-trifluoro-1-[(9R,13R)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-trien-4-yl]ethanone?
The InChIKey is HJFGZBJISWWICI-VXNVDRBHSA-N. The full InChI is InChI=1S/C13H14F3N3O/c1-7-5-17-6-9-4-8-2-3-10(11(20)13(14,15)16)18-12(8)19(7)9/h2-3,7,9,17H,4-6H2,1H3/t7-,9-/m1/s1.
What are the key properties of 2,2,2-trifluoro-1-[(9R,13R)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-trien-4-yl]ethanone?
2,2,2-trifluoro-1-[(9R,13R)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-trien-4-yl]ethanone has a molecular weight of 285.27 g/mol, XLogP of 1.55, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[(9R,13R)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-trien-4-yl]ethanone is sourced from PubChem (CID 21044383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).