3-[3-(trifluoromethyl)phenyl]-1,2,4,5,10,11-hexazatricyclo[7.3.0.02,6]dodeca-3,5,7,9,11-pentaene

C13H7F3N6 — CID 45197545

IUPAC3-[3-(trifluoromethyl)phenyl]-1,2,4,5,10,11-hexazatricyclo[7.3.0.02,6]dodeca-3,5,7,9,11-pentaene
SMILESFC(F)(F)c1cccc(-c2nnc3ccc4nncn4n23)c1
InChIInChI=1S/C13H7F3N6/c14-13(15,16)9-3-1-2-8(6-9)12-20-19-11-5-4-10-18-17-7-21(10)22(11)12/h1-7H
InChIKeyHQVWJYPVKZWWJS-UHFFFAOYSA-N
MW304.24 g/mol
LogP2.46
Rot. Bonds1

About 3-[3-(trifluoromethyl)phenyl]-1,2,4,5,10,11-hexazatricyclo[7.3.0.02,6]dodeca-3,5,7,9,11-pentaene

3-[3-(trifluoromethyl)phenyl]-1,2,4,5,10,11-hexazatricyclo[7.3.0.02,6]dodeca-3,5,7,9,11-pentaene (PubChem CID 45197545) has the molecular formula C13H7F3N6 and a molecular weight of 304.24 g/mol. Its IUPAC name is 3-[3-(trifluoromethyl)phenyl]-1,2,4,5,10,11-hexazatricyclo[7.3.0.02,6]dodeca-3,5,7,9,11-pentaene.

Molecular Properties

Compound Name3-[3-(trifluoromethyl)phenyl]-1,2,4,5,10,11-hexazatricyclo[7.3.0.02,6]dodeca-3,5,7,9,11-pentaene
PubChem CID45197545
Molecular FormulaC13H7F3N6
Molecular Weight304.24 g/mol
Exact Mass304.07
IUPAC Name3-[3-(trifluoromethyl)phenyl]-1,2,4,5,10,11-hexazatricyclo[7.3.0.02,6]dodeca-3,5,7,9,11-pentaene
SMILESFC(F)(F)c1cccc(-c2nnc3ccc4nncn4n23)c1
InChIInChI=1S/C13H7F3N6/c14-13(15,16)9-3-1-2-8(6-9)12-20-19-11-5-4-10-18-17-7-21(10)22(11)12/h1-7H
InChIKeyHQVWJYPVKZWWJS-UHFFFAOYSA-N
XLogP2.46
TPSA60.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.24
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[3-(trifluoromethyl)phenyl]-1,2,4,5,10,11-hexazatricyclo[7.3.0.02,6]dodeca-3,5,7,9,11-pentaene with MolForge

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Related Compounds

6-chloro-3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 14467852
6-chloro-3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridine
CID 117139760
1-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]quinoline
CID 699626
N-cyclobutyl-3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 10359460
N,4-dimethyl-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine
CID 112596439
3-phenyl-6-[3-(trifluoromethyl)phenoxy]-[1,2,4]triazolo[4,3-b]pyridazine
CID 2727439
3-(3-methylphenyl)-6-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 1235396
3-(chloromethyl)-6-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 12726862
8-chloro-3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridine
CID 117147104
2-methyl-5-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-c]pyrimidine
CID 23459935
3-(4-bromophenyl)-N-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 2282479
6-[(4-fluorophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 985644

Frequently Asked Questions

What is the IUPAC name of 3-[3-(trifluoromethyl)phenyl]-1,2,4,5,10,11-hexazatricyclo[7.3.0.02,6]dodeca-3,5,7,9,11-pentaene?
The IUPAC name of 3-[3-(trifluoromethyl)phenyl]-1,2,4,5,10,11-hexazatricyclo[7.3.0.02,6]dodeca-3,5,7,9,11-pentaene (CID 45197545) is 3-[3-(trifluoromethyl)phenyl]-1,2,4,5,10,11-hexazatricyclo[7.3.0.02,6]dodeca-3,5,7,9,11-pentaene.
What is the SMILES notation for 3-[3-(trifluoromethyl)phenyl]-1,2,4,5,10,11-hexazatricyclo[7.3.0.02,6]dodeca-3,5,7,9,11-pentaene?
The canonical SMILES for 3-[3-(trifluoromethyl)phenyl]-1,2,4,5,10,11-hexazatricyclo[7.3.0.02,6]dodeca-3,5,7,9,11-pentaene is FC(F)(F)c1cccc(-c2nnc3ccc4nncn4n23)c1.
What is the InChIKey of 3-[3-(trifluoromethyl)phenyl]-1,2,4,5,10,11-hexazatricyclo[7.3.0.02,6]dodeca-3,5,7,9,11-pentaene?
The InChIKey is HQVWJYPVKZWWJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7F3N6/c14-13(15,16)9-3-1-2-8(6-9)12-20-19-11-5-4-10-18-17-7-21(10)22(11)12/h1-7H.
What are the key properties of 3-[3-(trifluoromethyl)phenyl]-1,2,4,5,10,11-hexazatricyclo[7.3.0.02,6]dodeca-3,5,7,9,11-pentaene?
3-[3-(trifluoromethyl)phenyl]-1,2,4,5,10,11-hexazatricyclo[7.3.0.02,6]dodeca-3,5,7,9,11-pentaene has a molecular weight of 304.24 g/mol, XLogP of 2.46, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(trifluoromethyl)phenyl]-1,2,4,5,10,11-hexazatricyclo[7.3.0.02,6]dodeca-3,5,7,9,11-pentaene is sourced from PubChem (CID 45197545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).