2,2,2-trifluoro-1-(4-nitro-10-azatricyclo[6.3.2.02,7]trideca-2(7),3,5-trien-10-yl)ethanone

C14H13F3N2O3 — CID 86596189

IUPAC2,2,2-trifluoro-1-(4-nitro-10-azatricyclo[6.3.2.02,7]trideca-2(7),3,5-trien-10-yl)ethanone
SMILESO=C(N1CC2CCC(C1)c1cc([N+](=O)[O-])ccc12)C(F)(F)F
InChIInChI=1S/C14H13F3N2O3/c15-14(16,17)13(20)18-6-8-1-2-9(7-18)12-5-10(19(21)22)3-4-11(8)12/h3-5,8-9H,1-2,6-7H2
InChIKeyDLTVENRKDYEDGC-UHFFFAOYSA-N
MW314.26 g/mol
LogP2.96
Rot. Bonds1

About 2,2,2-trifluoro-1-(4-nitro-10-azatricyclo[6.3.2.02,7]trideca-2(7),3,5-trien-10-yl)ethanone

2,2,2-trifluoro-1-(4-nitro-10-azatricyclo[6.3.2.02,7]trideca-2(7),3,5-trien-10-yl)ethanone (PubChem CID 86596189) has the molecular formula C14H13F3N2O3 and a molecular weight of 314.26 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-(4-nitro-10-azatricyclo[6.3.2.02,7]trideca-2(7),3,5-trien-10-yl)ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-(4-nitro-10-azatricyclo[6.3.2.02,7]trideca-2(7),3,5-trien-10-yl)ethanone
PubChem CID86596189
Molecular FormulaC14H13F3N2O3
Molecular Weight314.26 g/mol
Exact Mass314.09
IUPAC Name2,2,2-trifluoro-1-(4-nitro-10-azatricyclo[6.3.2.02,7]trideca-2(7),3,5-trien-10-yl)ethanone
SMILESO=C(N1CC2CCC(C1)c1cc([N+](=O)[O-])ccc12)C(F)(F)F
InChIInChI=1S/C14H13F3N2O3/c15-14(16,17)13(20)18-6-8-1-2-9(7-18)12-5-10(19(21)22)3-4-11(8)12/h3-5,8-9H,1-2,6-7H2
InChIKeyDLTVENRKDYEDGC-UHFFFAOYSA-N
XLogP2.96
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.26
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-(4-nitro-10-azatricyclo[6.3.2.02,7]trideca-2(7),3,5-trien-10-yl)ethanone?
The IUPAC name of 2,2,2-trifluoro-1-(4-nitro-10-azatricyclo[6.3.2.02,7]trideca-2(7),3,5-trien-10-yl)ethanone (CID 86596189) is 2,2,2-trifluoro-1-(4-nitro-10-azatricyclo[6.3.2.02,7]trideca-2(7),3,5-trien-10-yl)ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-(4-nitro-10-azatricyclo[6.3.2.02,7]trideca-2(7),3,5-trien-10-yl)ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-(4-nitro-10-azatricyclo[6.3.2.02,7]trideca-2(7),3,5-trien-10-yl)ethanone is O=C(N1CC2CCC(C1)c1cc([N+](=O)[O-])ccc12)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-1-(4-nitro-10-azatricyclo[6.3.2.02,7]trideca-2(7),3,5-trien-10-yl)ethanone?
The InChIKey is DLTVENRKDYEDGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N2O3/c15-14(16,17)13(20)18-6-8-1-2-9(7-18)12-5-10(19(21)22)3-4-11(8)12/h3-5,8-9H,1-2,6-7H2.
What are the key properties of 2,2,2-trifluoro-1-(4-nitro-10-azatricyclo[6.3.2.02,7]trideca-2(7),3,5-trien-10-yl)ethanone?
2,2,2-trifluoro-1-(4-nitro-10-azatricyclo[6.3.2.02,7]trideca-2(7),3,5-trien-10-yl)ethanone has a molecular weight of 314.26 g/mol, XLogP of 2.96, 1 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-(4-nitro-10-azatricyclo[6.3.2.02,7]trideca-2(7),3,5-trien-10-yl)ethanone is sourced from PubChem (CID 86596189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).