4-(trifluoromethyl)-5,6-diaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaene

C10H7F3N3+ — CID 167377425

IUPAC4-(trifluoromethyl)-5,6-diaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaene
SMILESFC(F)(F)c1cc2n(n1)C[n+]1ccccc1-2
InChIInChI=1S/C10H7F3N3/c11-10(12,13)9-5-8-7-3-1-2-4-15(7)6-16(8)14-9/h1-5H,6H2/q+1
InChIKeyOTABUOXHMGCHOH-UHFFFAOYSA-N
MW226.18 g/mol
LogP1.68
Rot. Bonds

About 4-(trifluoromethyl)-5,6-diaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaene

4-(trifluoromethyl)-5,6-diaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaene (PubChem CID 167377425) has the molecular formula C10H7F3N3+ and a molecular weight of 226.18 g/mol. Its IUPAC name is 4-(trifluoromethyl)-5,6-diaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaene.

Molecular Properties

Compound Name4-(trifluoromethyl)-5,6-diaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaene
PubChem CID167377425
Molecular FormulaC10H7F3N3+
Molecular Weight226.18 g/mol
Exact Mass226.06
IUPAC Name4-(trifluoromethyl)-5,6-diaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaene
SMILESFC(F)(F)c1cc2n(n1)C[n+]1ccccc1-2
InChIInChI=1S/C10H7F3N3/c11-10(12,13)9-5-8-7-3-1-2-4-15(7)6-16(8)14-9/h1-5H,6H2/q+1
InChIKeyOTABUOXHMGCHOH-UHFFFAOYSA-N
XLogP1.68
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.18
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol
CID 4036144
5-thiophen-2-yl-1,3-bis(trifluoromethyl)pyrazole
CID 140579512
1-methyl-5-(1H-pyrrol-2-yl)-3-(trifluoromethyl)pyrazole
CID 136967042
1-(3-nitrophenyl)-5-phenyl-3-(trifluoromethyl)pyrazole
CID 23069975
5-naphthalen-1-yl-3-(trifluoromethyl)pyrazole-1-carbonitrile
CID 175223219
1-(3-iodophenyl)-3-(trifluoromethyl)pyrazole-5-carbaldehyde
CID 139674906
1-methyl-5-(3-methylthiophen-2-yl)-3-(trifluoromethyl)pyrazole
CID 116861982
S-[4-[5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]thiohydroxylamine
CID 145117691
2-ethyl-8,10-difluoro-5-methyl-4-[5-(1-methylpyridin-1-ium-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]-1-azoniatetracyclo[10.4.0.02,5.06,11]hexadeca-1(16),3,6(11),7,9,12,14-heptaene
CID 123361042
[5-cyclopenta-1,3-dien-1-yl-3-(trifluoromethyl)pyrazol-1-yl]-phenylmethanone
CID 122205660
5,5-bis(4-bromophenyl)-2-(trifluoromethyl)pyrazolo[5,1-a]isoindole
CID 134266187
1-ethyl-5-(furan-2-yl)-3-(trifluoromethyl)pyrazole
CID 70851896

Frequently Asked Questions

What is the IUPAC name of 4-(trifluoromethyl)-5,6-diaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaene?
The IUPAC name of 4-(trifluoromethyl)-5,6-diaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaene (CID 167377425) is 4-(trifluoromethyl)-5,6-diaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaene.
What is the SMILES notation for 4-(trifluoromethyl)-5,6-diaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaene?
The canonical SMILES for 4-(trifluoromethyl)-5,6-diaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaene is FC(F)(F)c1cc2n(n1)C[n+]1ccccc1-2.
What is the InChIKey of 4-(trifluoromethyl)-5,6-diaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaene?
The InChIKey is OTABUOXHMGCHOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F3N3/c11-10(12,13)9-5-8-7-3-1-2-4-15(7)6-16(8)14-9/h1-5H,6H2/q+1.
What are the key properties of 4-(trifluoromethyl)-5,6-diaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaene?
4-(trifluoromethyl)-5,6-diaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaene has a molecular weight of 226.18 g/mol, XLogP of 1.68, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(trifluoromethyl)-5,6-diaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaene is sourced from PubChem (CID 167377425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).