2,2,2-trifluoro-1-[(1S,12R)-5,8,14-triazatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaen-14-yl]ethanone

C15H12F3N3O — CID 11243717

IUPAC2,2,2-trifluoro-1-[(1S,12R)-5,8,14-triazatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaen-14-yl]ethanone
SMILESO=C(N1C[C@H]2C[C@@H](C1)c1cc3nccnc3cc12)C(F)(F)F
InChIInChI=1S/C15H12F3N3O/c16-15(17,18)14(22)21-6-8-3-9(7-21)11-5-13-12(4-10(8)11)19-1-2-20-13/h1-2,4-5,8-9H,3,6-7H2/t8-,9+
InChIKeyXDLHBWIAJAKYKF-DTORHVGOSA-N
MW307.28 g/mol
LogP2.61
Rot. Bonds

About 2,2,2-trifluoro-1-[(1S,12R)-5,8,14-triazatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaen-14-yl]ethanone

2,2,2-trifluoro-1-[(1S,12R)-5,8,14-triazatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaen-14-yl]ethanone (PubChem CID 11243717) has the molecular formula C15H12F3N3O and a molecular weight of 307.28 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[(1S,12R)-5,8,14-triazatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaen-14-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[(1S,12R)-5,8,14-triazatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaen-14-yl]ethanone
PubChem CID11243717
Molecular FormulaC15H12F3N3O
Molecular Weight307.28 g/mol
Exact Mass307.09
IUPAC Name2,2,2-trifluoro-1-[(1S,12R)-5,8,14-triazatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaen-14-yl]ethanone
SMILESO=C(N1C[C@H]2C[C@@H](C1)c1cc3nccnc3cc12)C(F)(F)F
InChIInChI=1S/C15H12F3N3O/c16-15(17,18)14(22)21-6-8-3-9(7-21)11-5-13-12(4-10(8)11)19-1-2-20-13/h1-2,4-5,8-9H,3,6-7H2/t8-,9+
InChIKeyXDLHBWIAJAKYKF-DTORHVGOSA-N
XLogP2.61
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.28
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2,2,2-trifluoro-1-[(1S,12R)-5,8,14-triazatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaen-14-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[(1S,12R)-5,8,14-triazatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaen-14-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[(1S,12R)-5,8,14-triazatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaen-14-yl]ethanone (CID 11243717) is 2,2,2-trifluoro-1-[(1S,12R)-5,8,14-triazatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaen-14-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[(1S,12R)-5,8,14-triazatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaen-14-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[(1S,12R)-5,8,14-triazatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaen-14-yl]ethanone is O=C(N1C[C@H]2C[C@@H](C1)c1cc3nccnc3cc12)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-1-[(1S,12R)-5,8,14-triazatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaen-14-yl]ethanone?
The InChIKey is XDLHBWIAJAKYKF-DTORHVGOSA-N. The full InChI is InChI=1S/C15H12F3N3O/c16-15(17,18)14(22)21-6-8-3-9(7-21)11-5-13-12(4-10(8)11)19-1-2-20-13/h1-2,4-5,8-9H,3,6-7H2/t8-,9+.
What are the key properties of 2,2,2-trifluoro-1-[(1S,12R)-5,8,14-triazatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaen-14-yl]ethanone?
2,2,2-trifluoro-1-[(1S,12R)-5,8,14-triazatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaen-14-yl]ethanone has a molecular weight of 307.28 g/mol, XLogP of 2.61, 0 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-[(1S,12R)-5,8,14-triazatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaen-14-yl]ethanone is sourced from PubChem (CID 11243717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).