9-[4-(2,2,2-trifluoroethyl)phenyl]-10,15-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),2,4,6,8,10,12-heptaene

C21H13F3N2 — CID 162537876

IUPAC9-[4-(2,2,2-trifluoroethyl)phenyl]-10,15-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),2,4,6,8,10,12-heptaene
SMILESFC(F)(F)Cc1ccc(-c2nc3cccc4c5ccccc5c2n34)cc1
InChIInChI=1S/C21H13F3N2/c22-21(23,24)12-13-8-10-14(11-9-13)19-20-16-5-2-1-4-15(16)17-6-3-7-18(25-19)26(17)20/h1-11H,12H2
InChIKeyUGCFDFHBVLATCQ-UHFFFAOYSA-N
MW350.34 g/mol
LogP5.85
Rot. Bonds2

About 9-[4-(2,2,2-trifluoroethyl)phenyl]-10,15-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),2,4,6,8,10,12-heptaene

9-[4-(2,2,2-trifluoroethyl)phenyl]-10,15-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),2,4,6,8,10,12-heptaene (PubChem CID 162537876) has the molecular formula C21H13F3N2 and a molecular weight of 350.34 g/mol. Its IUPAC name is 9-[4-(2,2,2-trifluoroethyl)phenyl]-10,15-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),2,4,6,8,10,12-heptaene.

Molecular Properties

Compound Name9-[4-(2,2,2-trifluoroethyl)phenyl]-10,15-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),2,4,6,8,10,12-heptaene
PubChem CID162537876
Molecular FormulaC21H13F3N2
Molecular Weight350.34 g/mol
Exact Mass350.10
IUPAC Name9-[4-(2,2,2-trifluoroethyl)phenyl]-10,15-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),2,4,6,8,10,12-heptaene
SMILESFC(F)(F)Cc1ccc(-c2nc3cccc4c5ccccc5c2n34)cc1
InChIInChI=1S/C21H13F3N2/c22-21(23,24)12-13-8-10-14(11-9-13)19-20-16-5-2-1-4-15(16)17-6-3-7-18(25-19)26(17)20/h1-11H,12H2
InChIKeyUGCFDFHBVLATCQ-UHFFFAOYSA-N
XLogP5.85
TPSA17.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.34
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 9-[4-(2,2,2-trifluoroethyl)phenyl]-10,15-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),2,4,6,8,10,12-heptaene with MolForge

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Related Compounds

9-[3,5-bis(phenylmethoxy)phenyl]-10,15-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),2,4,6,8,10,12-heptaene
CID 46217513
5-phenanthren-9-yl-9-phenyl-10,15-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1,3,5,7,9,11,13-heptaene
CID 139396472
9-phenyl-5-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-10,15-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1,3,5,7,9,11,13-heptaene
CID 139396505
5-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)-9-phenyl-10,15-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1,3,5,7,9,11,13-heptaene
CID 139396959
9-phenyl-5-(4-phenylquinazolin-2-yl)-10,15-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1,3,5,7,9,11,13-heptaene
CID 139396838
4-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-9-phenyl-10,15-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1,3,5,7,9,11,13-heptaene
CID 139396632
5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-phenyl-10,15-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1,3,5,7,9,11,13-heptaene
CID 139396449
5-(2,6-diphenylpyrimidin-4-yl)-9-phenyl-10,15-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1,3,5,7,9,11,13-heptaene
CID 139396475
5-imidazo[1,2-a]pyridin-2-yl-9-phenyl-10,15-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1,3,5,7,9,11,13-heptaene
CID 139396804
7-(9-phenyl-10,15-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1,3,5,7,9,11,13-heptaen-5-yl)triphenylene-2-carbonitrile
CID 139396420
5-fluoranthen-3-yl-9-phenyl-12-[12-(9-phenyl-10,15-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1,3,5,7,9,11,13-heptaen-5-yl)chrysen-6-yl]-10,15-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1,3,5,7,9,11,13-heptaene
CID 139396958
5-[4-(6,8-diphenyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)phenyl]-9-phenyl-10,15-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1,3,5,7,9,11,13-heptaene
CID 139396983

Frequently Asked Questions

What is the IUPAC name of 9-[4-(2,2,2-trifluoroethyl)phenyl]-10,15-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),2,4,6,8,10,12-heptaene?
The IUPAC name of 9-[4-(2,2,2-trifluoroethyl)phenyl]-10,15-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),2,4,6,8,10,12-heptaene (CID 162537876) is 9-[4-(2,2,2-trifluoroethyl)phenyl]-10,15-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),2,4,6,8,10,12-heptaene.
What is the SMILES notation for 9-[4-(2,2,2-trifluoroethyl)phenyl]-10,15-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),2,4,6,8,10,12-heptaene?
The canonical SMILES for 9-[4-(2,2,2-trifluoroethyl)phenyl]-10,15-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),2,4,6,8,10,12-heptaene is FC(F)(F)Cc1ccc(-c2nc3cccc4c5ccccc5c2n34)cc1.
What is the InChIKey of 9-[4-(2,2,2-trifluoroethyl)phenyl]-10,15-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),2,4,6,8,10,12-heptaene?
The InChIKey is UGCFDFHBVLATCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F3N2/c22-21(23,24)12-13-8-10-14(11-9-13)19-20-16-5-2-1-4-15(16)17-6-3-7-18(25-19)26(17)20/h1-11H,12H2.
What are the key properties of 9-[4-(2,2,2-trifluoroethyl)phenyl]-10,15-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),2,4,6,8,10,12-heptaene?
9-[4-(2,2,2-trifluoroethyl)phenyl]-10,15-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),2,4,6,8,10,12-heptaene has a molecular weight of 350.34 g/mol, XLogP of 5.85, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-(2,2,2-trifluoroethyl)phenyl]-10,15-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),2,4,6,8,10,12-heptaene is sourced from PubChem (CID 162537876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).