1-[8-(trifluoromethyl)-4,7-diaza-1-azoniabicyclo[4.2.0]octa-1(8),6-dien-4-yl]-4-(2,4,5-trifluorophenyl)butane-1,3-dione

C16H12F6N3O2+ — CID 123498082

IUPAC1-[8-(trifluoromethyl)-4,7-diaza-1-azoniabicyclo[4.2.0]octa-1(8),6-dien-4-yl]-4-(2,4,5-trifluorophenyl)butane-1,3-dione
SMILESO=C(CC(=O)N1CC[N+]2=C(C(F)(F)F)N=C2C1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C16H12F6N3O2/c17-10-6-12(19)11(18)4-8(10)3-9(26)5-14(27)24-1-2-25-13(7-24)23-15(25)16(20,21)22/h4,6H,1-3,5,7H2/q+1
InChIKeyHFKSBGNQJAEYEN-UHFFFAOYSA-N
MW392.28 g/mol
LogP1.83
Rot. Bonds4

About 1-[8-(trifluoromethyl)-4,7-diaza-1-azoniabicyclo[4.2.0]octa-1(8),6-dien-4-yl]-4-(2,4,5-trifluorophenyl)butane-1,3-dione

1-[8-(trifluoromethyl)-4,7-diaza-1-azoniabicyclo[4.2.0]octa-1(8),6-dien-4-yl]-4-(2,4,5-trifluorophenyl)butane-1,3-dione (PubChem CID 123498082) has the molecular formula C16H12F6N3O2+ and a molecular weight of 392.28 g/mol. Its IUPAC name is 1-[8-(trifluoromethyl)-4,7-diaza-1-azoniabicyclo[4.2.0]octa-1(8),6-dien-4-yl]-4-(2,4,5-trifluorophenyl)butane-1,3-dione.

Molecular Properties

Compound Name1-[8-(trifluoromethyl)-4,7-diaza-1-azoniabicyclo[4.2.0]octa-1(8),6-dien-4-yl]-4-(2,4,5-trifluorophenyl)butane-1,3-dione
PubChem CID123498082
Molecular FormulaC16H12F6N3O2+
Molecular Weight392.28 g/mol
Exact Mass392.08
IUPAC Name1-[8-(trifluoromethyl)-4,7-diaza-1-azoniabicyclo[4.2.0]octa-1(8),6-dien-4-yl]-4-(2,4,5-trifluorophenyl)butane-1,3-dione
SMILESO=C(CC(=O)N1CC[N+]2=C(C(F)(F)F)N=C2C1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C16H12F6N3O2/c17-10-6-12(19)11(18)4-8(10)3-9(26)5-14(27)24-1-2-25-13(7-24)23-15(25)16(20,21)22/h4,6H,1-3,5,7H2/q+1
InChIKeyHFKSBGNQJAEYEN-UHFFFAOYSA-N
XLogP1.83
TPSA52.75 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.28
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-[3-(difluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butane-1,3-dione
CID 156627214
3-amino-4-(2-fluoro-5-methylphenyl)-1-[8-(2-fluoropropan-2-yl)-4,7-diaza-1-azoniabicyclo[4.2.0]octa-1(8),6-dien-4-yl]butan-1-one
CID 123851028
3-amino-1-[3-(trifluoromethyl)-1,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-4-ium-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
CID 143828355
1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butane-1,3-dione;1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)but-2-en-1-one;1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)but-3-en-1-one
CID 159084286
3-methoxyimino-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
CID 87685826
sodium 3-oxo-4-(2,4,5-trifluorophenyl)butanoate
CID 154575196
methanamine;1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-[(2,4,5-trifluorophenyl)methylamino]ethanone
CID 144649415
2-[amino-[(2,4,5-trifluorophenyl)methyl]amino]-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone
CID 25225023
(3S,4S)-4-(trifluoromethyl)-1-[2-(2,4,5-trifluorophenyl)acetyl]pyrrolidine-3-carboxylic acid
CID 120951000
(3S)-3-amino-3-methyl-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
CID 152937348
(3R)-3-hydroxy-3-methyl-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
CID 162558865
2-hydroxy-N-[(2R)-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]acetamide
CID 155548276

Frequently Asked Questions

What is the IUPAC name of 1-[8-(trifluoromethyl)-4,7-diaza-1-azoniabicyclo[4.2.0]octa-1(8),6-dien-4-yl]-4-(2,4,5-trifluorophenyl)butane-1,3-dione?
The IUPAC name of 1-[8-(trifluoromethyl)-4,7-diaza-1-azoniabicyclo[4.2.0]octa-1(8),6-dien-4-yl]-4-(2,4,5-trifluorophenyl)butane-1,3-dione (CID 123498082) is 1-[8-(trifluoromethyl)-4,7-diaza-1-azoniabicyclo[4.2.0]octa-1(8),6-dien-4-yl]-4-(2,4,5-trifluorophenyl)butane-1,3-dione.
What is the SMILES notation for 1-[8-(trifluoromethyl)-4,7-diaza-1-azoniabicyclo[4.2.0]octa-1(8),6-dien-4-yl]-4-(2,4,5-trifluorophenyl)butane-1,3-dione?
The canonical SMILES for 1-[8-(trifluoromethyl)-4,7-diaza-1-azoniabicyclo[4.2.0]octa-1(8),6-dien-4-yl]-4-(2,4,5-trifluorophenyl)butane-1,3-dione is O=C(CC(=O)N1CC[N+]2=C(C(F)(F)F)N=C2C1)Cc1cc(F)c(F)cc1F.
What is the InChIKey of 1-[8-(trifluoromethyl)-4,7-diaza-1-azoniabicyclo[4.2.0]octa-1(8),6-dien-4-yl]-4-(2,4,5-trifluorophenyl)butane-1,3-dione?
The InChIKey is HFKSBGNQJAEYEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F6N3O2/c17-10-6-12(19)11(18)4-8(10)3-9(26)5-14(27)24-1-2-25-13(7-24)23-15(25)16(20,21)22/h4,6H,1-3,5,7H2/q+1.
What are the key properties of 1-[8-(trifluoromethyl)-4,7-diaza-1-azoniabicyclo[4.2.0]octa-1(8),6-dien-4-yl]-4-(2,4,5-trifluorophenyl)butane-1,3-dione?
1-[8-(trifluoromethyl)-4,7-diaza-1-azoniabicyclo[4.2.0]octa-1(8),6-dien-4-yl]-4-(2,4,5-trifluorophenyl)butane-1,3-dione has a molecular weight of 392.28 g/mol, XLogP of 1.83, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-(trifluoromethyl)-4,7-diaza-1-azoniabicyclo[4.2.0]octa-1(8),6-dien-4-yl]-4-(2,4,5-trifluorophenyl)butane-1,3-dione is sourced from PubChem (CID 123498082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).