3-buta-1,3-dien-2-yl-6-[4-(trifluoromethyl)phenyl]-1,2,4,5-tetrazine

C13H9F3N4 — CID 123518452

IUPAC3-buta-1,3-dien-2-yl-6-[4-(trifluoromethyl)phenyl]-1,2,4,5-tetrazine
SMILESC=CC(=C)c1nnc(-c2ccc(C(F)(F)F)cc2)nn1
InChIInChI=1S/C13H9F3N4/c1-3-8(2)11-17-19-12(20-18-11)9-4-6-10(7-5-9)13(14,15)16/h3-7H,1-2H2
InChIKeyYTMWVYBSXSZCIN-UHFFFAOYSA-N
MW278.24 g/mol
LogP3.15
Rot. Bonds3

About 3-buta-1,3-dien-2-yl-6-[4-(trifluoromethyl)phenyl]-1,2,4,5-tetrazine

3-buta-1,3-dien-2-yl-6-[4-(trifluoromethyl)phenyl]-1,2,4,5-tetrazine (PubChem CID 123518452) has the molecular formula C13H9F3N4 and a molecular weight of 278.24 g/mol. Its IUPAC name is 3-buta-1,3-dien-2-yl-6-[4-(trifluoromethyl)phenyl]-1,2,4,5-tetrazine.

Molecular Properties

Compound Name3-buta-1,3-dien-2-yl-6-[4-(trifluoromethyl)phenyl]-1,2,4,5-tetrazine
PubChem CID123518452
Molecular FormulaC13H9F3N4
Molecular Weight278.24 g/mol
Exact Mass278.08
IUPAC Name3-buta-1,3-dien-2-yl-6-[4-(trifluoromethyl)phenyl]-1,2,4,5-tetrazine
SMILESC=CC(=C)c1nnc(-c2ccc(C(F)(F)F)cc2)nn1
InChIInChI=1S/C13H9F3N4/c1-3-8(2)11-17-19-12(20-18-11)9-4-6-10(7-5-9)13(14,15)16/h3-7H,1-2H2
InChIKeyYTMWVYBSXSZCIN-UHFFFAOYSA-N
XLogP3.15
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.24
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(3Z)-4-methylhexa-1,3,5-trien-2-yl]-4-(trifluoromethyl)benzene
CID 156513207
2-[4-(trifluoromethyl)phenyl]pyrimidine
CID 15486309
2-(4-buta-1,3-dien-2-ylpiperazin-1-yl)-3-[4-(trifluoromethyl)phenyl]pyrazine
CID 169204862
2-[4-(trifluoromethyl)phenyl]-1,3,5-triazine
CID 154214481
2,6-bis[4-(trifluoromethyl)phenyl]pyrazine
CID 44532794
1-[(3E)-hexa-1,3,5-trien-3-yl]-4-(trifluoromethyl)benzene
CID 59194469
[5-[4-(trifluoromethyl)phenyl]tetrazol-2-yl]methanol
CID 604211
2-[4-(trifluoromethyl)phenyl]pyrimidine-4,5-diamine;hydrochloride
CID 121300182
trihydroxy-[4-[4-(trifluoromethyl)phenyl]phenyl]silane
CID 90172329
1-[4-(trifluoromethyl)phenyl]but-3-en-1-one
CID 10488800
1,3-bis(trifluoromethyl)-5-[1-[4-(trifluoromethyl)phenyl]ethenyl]benzene
CID 87996526
1-methyl-4-[1-[4-(trifluoromethyl)phenyl]ethenyl]benzene
CID 101368482

Frequently Asked Questions

What is the IUPAC name of 3-buta-1,3-dien-2-yl-6-[4-(trifluoromethyl)phenyl]-1,2,4,5-tetrazine?
The IUPAC name of 3-buta-1,3-dien-2-yl-6-[4-(trifluoromethyl)phenyl]-1,2,4,5-tetrazine (CID 123518452) is 3-buta-1,3-dien-2-yl-6-[4-(trifluoromethyl)phenyl]-1,2,4,5-tetrazine.
What is the SMILES notation for 3-buta-1,3-dien-2-yl-6-[4-(trifluoromethyl)phenyl]-1,2,4,5-tetrazine?
The canonical SMILES for 3-buta-1,3-dien-2-yl-6-[4-(trifluoromethyl)phenyl]-1,2,4,5-tetrazine is C=CC(=C)c1nnc(-c2ccc(C(F)(F)F)cc2)nn1.
What is the InChIKey of 3-buta-1,3-dien-2-yl-6-[4-(trifluoromethyl)phenyl]-1,2,4,5-tetrazine?
The InChIKey is YTMWVYBSXSZCIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3N4/c1-3-8(2)11-17-19-12(20-18-11)9-4-6-10(7-5-9)13(14,15)16/h3-7H,1-2H2.
What are the key properties of 3-buta-1,3-dien-2-yl-6-[4-(trifluoromethyl)phenyl]-1,2,4,5-tetrazine?
3-buta-1,3-dien-2-yl-6-[4-(trifluoromethyl)phenyl]-1,2,4,5-tetrazine has a molecular weight of 278.24 g/mol, XLogP of 3.15, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-buta-1,3-dien-2-yl-6-[4-(trifluoromethyl)phenyl]-1,2,4,5-tetrazine is sourced from PubChem (CID 123518452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).