5-amino-3-(2,3,5-trifluorophenyl)-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-4-carbonitrile

C17H13F3N4 — CID 56754024

IUPAC5-amino-3-(2,3,5-trifluorophenyl)-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-4-carbonitrile
SMILESN#Cc1c(N)nc2c(c1-c1cc(F)cc(F)c1F)N1CCC2CC1
InChIInChI=1S/C17H13F3N4/c18-9-5-10(14(20)12(19)6-9)13-11(7-21)17(22)23-15-8-1-3-24(4-2-8)16(13)15/h5-6,8H,1-4H2,(H2,22,23)
InChIKeyFYZFONJMRHPXTL-UHFFFAOYSA-N
MW330.31 g/mol
LogP3.32
Rot. Bonds1

About 5-amino-3-(2,3,5-trifluorophenyl)-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-4-carbonitrile

5-amino-3-(2,3,5-trifluorophenyl)-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-4-carbonitrile (PubChem CID 56754024) has the molecular formula C17H13F3N4 and a molecular weight of 330.31 g/mol. Its IUPAC name is 5-amino-3-(2,3,5-trifluorophenyl)-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-4-carbonitrile.

Molecular Properties

Compound Name5-amino-3-(2,3,5-trifluorophenyl)-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-4-carbonitrile
PubChem CID56754024
Molecular FormulaC17H13F3N4
Molecular Weight330.31 g/mol
Exact Mass330.11
IUPAC Name5-amino-3-(2,3,5-trifluorophenyl)-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-4-carbonitrile
SMILESN#Cc1c(N)nc2c(c1-c1cc(F)cc(F)c1F)N1CCC2CC1
InChIInChI=1S/C17H13F3N4/c18-9-5-10(14(20)12(19)6-9)13-11(7-21)17(22)23-15-8-1-3-24(4-2-8)16(13)15/h5-6,8H,1-4H2,(H2,22,23)
InChIKeyFYZFONJMRHPXTL-UHFFFAOYSA-N
XLogP3.32
TPSA65.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.31
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-amino-3-(2,3,5-trifluorophenyl)-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-4-carbonitrile?
The IUPAC name of 5-amino-3-(2,3,5-trifluorophenyl)-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-4-carbonitrile (CID 56754024) is 5-amino-3-(2,3,5-trifluorophenyl)-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-4-carbonitrile.
What is the SMILES notation for 5-amino-3-(2,3,5-trifluorophenyl)-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-4-carbonitrile?
The canonical SMILES for 5-amino-3-(2,3,5-trifluorophenyl)-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-4-carbonitrile is N#Cc1c(N)nc2c(c1-c1cc(F)cc(F)c1F)N1CCC2CC1.
What is the InChIKey of 5-amino-3-(2,3,5-trifluorophenyl)-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-4-carbonitrile?
The InChIKey is FYZFONJMRHPXTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N4/c18-9-5-10(14(20)12(19)6-9)13-11(7-21)17(22)23-15-8-1-3-24(4-2-8)16(13)15/h5-6,8H,1-4H2,(H2,22,23).
What are the key properties of 5-amino-3-(2,3,5-trifluorophenyl)-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-4-carbonitrile?
5-amino-3-(2,3,5-trifluorophenyl)-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-4-carbonitrile has a molecular weight of 330.31 g/mol, XLogP of 3.32, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-(2,3,5-trifluorophenyl)-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-4-carbonitrile is sourced from PubChem (CID 56754024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).