1-[(1Z,9Z,11Z)-8-azatricyclo[10.4.0.02,7]hexadeca-1,3,5,7,9,11,13,15-octaen-3-yl]-2,2,2-trifluoroethanone

C17H10F3NO — CID 137192686

IUPAC1-[(1Z,9Z,11Z)-8-azatricyclo[10.4.0.02,7]hexadeca-1,3,5,7,9,11,13,15-octaen-3-yl]-2,2,2-trifluoroethanone
SMILESO=C(c1cccc2/c1=c1/cccc/c1=C/C=C\N=2)C(F)(F)F
InChIInChI=1S/C17H10F3NO/c18-17(19,20)16(22)13-8-3-9-14-15(13)12-7-2-1-5-11(12)6-4-10-21-14/h1-10H/b6-4-,10-4-,11-6-,15-12-,21-10-,21-14-
InChIKeyYAKNVCOJKUIMOL-MZVWPJDPSA-N
MW301.27 g/mol
LogP2.65
Rot. Bonds1

About 1-[(1Z,9Z,11Z)-8-azatricyclo[10.4.0.02,7]hexadeca-1,3,5,7,9,11,13,15-octaen-3-yl]-2,2,2-trifluoroethanone

1-[(1Z,9Z,11Z)-8-azatricyclo[10.4.0.02,7]hexadeca-1,3,5,7,9,11,13,15-octaen-3-yl]-2,2,2-trifluoroethanone (PubChem CID 137192686) has the molecular formula C17H10F3NO and a molecular weight of 301.27 g/mol. Its IUPAC name is 1-[(1Z,9Z,11Z)-8-azatricyclo[10.4.0.02,7]hexadeca-1,3,5,7,9,11,13,15-octaen-3-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[(1Z,9Z,11Z)-8-azatricyclo[10.4.0.02,7]hexadeca-1,3,5,7,9,11,13,15-octaen-3-yl]-2,2,2-trifluoroethanone
PubChem CID137192686
Molecular FormulaC17H10F3NO
Molecular Weight301.27 g/mol
Exact Mass301.07
IUPAC Name1-[(1Z,9Z,11Z)-8-azatricyclo[10.4.0.02,7]hexadeca-1,3,5,7,9,11,13,15-octaen-3-yl]-2,2,2-trifluoroethanone
SMILESO=C(c1cccc2/c1=c1/cccc/c1=C/C=C\N=2)C(F)(F)F
InChIInChI=1S/C17H10F3NO/c18-17(19,20)16(22)13-8-3-9-14-15(13)12-7-2-1-5-11(12)6-4-10-21-14/h1-10H/b6-4-,10-4-,11-6-,15-12-,21-10-,21-14-
InChIKeyYAKNVCOJKUIMOL-MZVWPJDPSA-N
XLogP2.65
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.27
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-[(1Z,9Z,11Z)-8-azatricyclo[10.4.0.02,7]hexadeca-1,3,5,7,9,11,13,15-octaen-3-yl]-2,2,2-trifluoroethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1Z,9Z,11Z)-8-azatricyclo[10.4.0.02,7]hexadeca-1,3,5,7,9,11,13,15-octaen-3-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[(1Z,9Z,11Z)-8-azatricyclo[10.4.0.02,7]hexadeca-1,3,5,7,9,11,13,15-octaen-3-yl]-2,2,2-trifluoroethanone (CID 137192686) is 1-[(1Z,9Z,11Z)-8-azatricyclo[10.4.0.02,7]hexadeca-1,3,5,7,9,11,13,15-octaen-3-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[(1Z,9Z,11Z)-8-azatricyclo[10.4.0.02,7]hexadeca-1,3,5,7,9,11,13,15-octaen-3-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[(1Z,9Z,11Z)-8-azatricyclo[10.4.0.02,7]hexadeca-1,3,5,7,9,11,13,15-octaen-3-yl]-2,2,2-trifluoroethanone is O=C(c1cccc2/c1=c1/cccc/c1=C/C=C\N=2)C(F)(F)F.
What is the InChIKey of 1-[(1Z,9Z,11Z)-8-azatricyclo[10.4.0.02,7]hexadeca-1,3,5,7,9,11,13,15-octaen-3-yl]-2,2,2-trifluoroethanone?
The InChIKey is YAKNVCOJKUIMOL-MZVWPJDPSA-N. The full InChI is InChI=1S/C17H10F3NO/c18-17(19,20)16(22)13-8-3-9-14-15(13)12-7-2-1-5-11(12)6-4-10-21-14/h1-10H/b6-4-,10-4-,11-6-,15-12-,21-10-,21-14-.
What are the key properties of 1-[(1Z,9Z,11Z)-8-azatricyclo[10.4.0.02,7]hexadeca-1,3,5,7,9,11,13,15-octaen-3-yl]-2,2,2-trifluoroethanone?
1-[(1Z,9Z,11Z)-8-azatricyclo[10.4.0.02,7]hexadeca-1,3,5,7,9,11,13,15-octaen-3-yl]-2,2,2-trifluoroethanone has a molecular weight of 301.27 g/mol, XLogP of 2.65, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1Z,9Z,11Z)-8-azatricyclo[10.4.0.02,7]hexadeca-1,3,5,7,9,11,13,15-octaen-3-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 137192686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).