(6E,8E)-7,8,10-trifluoro-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]undeca-6,8,10-triene-1,3-dione

C17H16F6N4O2 — CID 118476140

IUPAC(6E,8E)-7,8,10-trifluoro-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]undeca-6,8,10-triene-1,3-dione
SMILESC=C(F)/C=C(F)\C(F)=C/CCC(=O)CC(=O)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C17H16F6N4O2/c1-10(18)7-13(20)12(19)4-2-3-11(28)8-15(29)26-5-6-27-14(9-26)24-25-16(27)17(21,22)23/h4,7H,1-3,5-6,8-9H2/b12-4+,13-7+
InChIKeyGEAQZEZYEGKHMD-XCEZIGKMSA-N
MW422.33 g/mol
LogP3.57
Rot. Bonds7

About (6E,8E)-7,8,10-trifluoro-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]undeca-6,8,10-triene-1,3-dione

(6E,8E)-7,8,10-trifluoro-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]undeca-6,8,10-triene-1,3-dione (PubChem CID 118476140) has the molecular formula C17H16F6N4O2 and a molecular weight of 422.33 g/mol. Its IUPAC name is (6E,8E)-7,8,10-trifluoro-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]undeca-6,8,10-triene-1,3-dione.

Molecular Properties

Compound Name(6E,8E)-7,8,10-trifluoro-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]undeca-6,8,10-triene-1,3-dione
PubChem CID118476140
Molecular FormulaC17H16F6N4O2
Molecular Weight422.33 g/mol
Exact Mass422.12
IUPAC Name(6E,8E)-7,8,10-trifluoro-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]undeca-6,8,10-triene-1,3-dione
SMILESC=C(F)/C=C(F)\C(F)=C/CCC(=O)CC(=O)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C17H16F6N4O2/c1-10(18)7-13(20)12(19)4-2-3-11(28)8-15(29)26-5-6-27-14(9-26)24-25-16(27)17(21,22)23/h4,7H,1-3,5-6,8-9H2/b12-4+,13-7+
InChIKeyGEAQZEZYEGKHMD-XCEZIGKMSA-N
XLogP3.57
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.33
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6E,8E)-7,8,10-trifluoro-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]undeca-6,8,10-triene-1,3-dione?
The IUPAC name of (6E,8E)-7,8,10-trifluoro-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]undeca-6,8,10-triene-1,3-dione (CID 118476140) is (6E,8E)-7,8,10-trifluoro-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]undeca-6,8,10-triene-1,3-dione.
What is the SMILES notation for (6E,8E)-7,8,10-trifluoro-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]undeca-6,8,10-triene-1,3-dione?
The canonical SMILES for (6E,8E)-7,8,10-trifluoro-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]undeca-6,8,10-triene-1,3-dione is C=C(F)/C=C(F)\C(F)=C/CCC(=O)CC(=O)N1CCn2c(nnc2C(F)(F)F)C1.
What is the InChIKey of (6E,8E)-7,8,10-trifluoro-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]undeca-6,8,10-triene-1,3-dione?
The InChIKey is GEAQZEZYEGKHMD-XCEZIGKMSA-N. The full InChI is InChI=1S/C17H16F6N4O2/c1-10(18)7-13(20)12(19)4-2-3-11(28)8-15(29)26-5-6-27-14(9-26)24-25-16(27)17(21,22)23/h4,7H,1-3,5-6,8-9H2/b12-4+,13-7+.
What are the key properties of (6E,8E)-7,8,10-trifluoro-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]undeca-6,8,10-triene-1,3-dione?
(6E,8E)-7,8,10-trifluoro-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]undeca-6,8,10-triene-1,3-dione has a molecular weight of 422.33 g/mol, XLogP of 3.57, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6E,8E)-7,8,10-trifluoro-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]undeca-6,8,10-triene-1,3-dione is sourced from PubChem (CID 118476140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).