1-(4-acetyl-10-azatricyclo[6.3.2.02,7]trideca-2(7),3,5-trien-10-yl)-2,2,2-trifluoroethanone

C16H16F3NO2 — CID 11404140

IUPAC1-(4-acetyl-10-azatricyclo[6.3.2.02,7]trideca-2(7),3,5-trien-10-yl)-2,2,2-trifluoroethanone
SMILESCC(=O)c1ccc2c(c1)C1CCC2CN(C(=O)C(F)(F)F)C1
InChIInChI=1S/C16H16F3NO2/c1-9(21)10-4-5-13-11-2-3-12(14(13)6-10)8-20(7-11)15(22)16(17,18)19/h4-6,11-12H,2-3,7-8H2,1H3
InChIKeyWDDGCAMFUHWOEL-UHFFFAOYSA-N
MW311.30 g/mol
LogP3.25
Rot. Bonds1

About 1-(4-acetyl-10-azatricyclo[6.3.2.02,7]trideca-2(7),3,5-trien-10-yl)-2,2,2-trifluoroethanone

1-(4-acetyl-10-azatricyclo[6.3.2.02,7]trideca-2(7),3,5-trien-10-yl)-2,2,2-trifluoroethanone (PubChem CID 11404140) has the molecular formula C16H16F3NO2 and a molecular weight of 311.30 g/mol. Its IUPAC name is 1-(4-acetyl-10-azatricyclo[6.3.2.02,7]trideca-2(7),3,5-trien-10-yl)-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-(4-acetyl-10-azatricyclo[6.3.2.02,7]trideca-2(7),3,5-trien-10-yl)-2,2,2-trifluoroethanone
PubChem CID11404140
Molecular FormulaC16H16F3NO2
Molecular Weight311.30 g/mol
Exact Mass311.11
IUPAC Name1-(4-acetyl-10-azatricyclo[6.3.2.02,7]trideca-2(7),3,5-trien-10-yl)-2,2,2-trifluoroethanone
SMILESCC(=O)c1ccc2c(c1)C1CCC2CN(C(=O)C(F)(F)F)C1
InChIInChI=1S/C16H16F3NO2/c1-9(21)10-4-5-13-11-2-3-12(14(13)6-10)8-20(7-11)15(22)16(17,18)19/h4-6,11-12H,2-3,7-8H2,1H3
InChIKeyWDDGCAMFUHWOEL-UHFFFAOYSA-N
XLogP3.25
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.30
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-acetyl-10-azatricyclo[6.3.2.02,7]trideca-2(7),3,5-trien-10-yl)-2,2,2-trifluoroethanone?
The IUPAC name of 1-(4-acetyl-10-azatricyclo[6.3.2.02,7]trideca-2(7),3,5-trien-10-yl)-2,2,2-trifluoroethanone (CID 11404140) is 1-(4-acetyl-10-azatricyclo[6.3.2.02,7]trideca-2(7),3,5-trien-10-yl)-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-(4-acetyl-10-azatricyclo[6.3.2.02,7]trideca-2(7),3,5-trien-10-yl)-2,2,2-trifluoroethanone?
The canonical SMILES for 1-(4-acetyl-10-azatricyclo[6.3.2.02,7]trideca-2(7),3,5-trien-10-yl)-2,2,2-trifluoroethanone is CC(=O)c1ccc2c(c1)C1CCC2CN(C(=O)C(F)(F)F)C1.
What is the InChIKey of 1-(4-acetyl-10-azatricyclo[6.3.2.02,7]trideca-2(7),3,5-trien-10-yl)-2,2,2-trifluoroethanone?
The InChIKey is WDDGCAMFUHWOEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3NO2/c1-9(21)10-4-5-13-11-2-3-12(14(13)6-10)8-20(7-11)15(22)16(17,18)19/h4-6,11-12H,2-3,7-8H2,1H3.
What are the key properties of 1-(4-acetyl-10-azatricyclo[6.3.2.02,7]trideca-2(7),3,5-trien-10-yl)-2,2,2-trifluoroethanone?
1-(4-acetyl-10-azatricyclo[6.3.2.02,7]trideca-2(7),3,5-trien-10-yl)-2,2,2-trifluoroethanone has a molecular weight of 311.30 g/mol, XLogP of 3.25, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetyl-10-azatricyclo[6.3.2.02,7]trideca-2(7),3,5-trien-10-yl)-2,2,2-trifluoroethanone is sourced from PubChem (CID 11404140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).