2-[(1Z,3Z)-3-ethenylpenta-1,3-dienyl]-1-methyl-3-[(3E,5Z)-4-(trifluoromethyl)octa-1,3,5-trien-2-yl]diazete

C19H23F3N2 — CID 155239874

IUPAC2-[(1Z,3Z)-3-ethenylpenta-1,3-dienyl]-1-methyl-3-[(3E,5Z)-4-(trifluoromethyl)octa-1,3,5-trien-2-yl]diazete
SMILESC=CC(/C=C\n1c(C(=C)/C=C(\C=C/CC)C(F)(F)F)cn1C)=C/C
InChIInChI=1S/C19H23F3N2/c1-6-9-10-17(19(20,21)22)13-15(4)18-14-23(5)24(18)12-11-16(7-2)8-3/h7-14H,2,4,6H2,1,3,5H3/b10-9-,12-11-,16-8-,17-13+
InChIKeyJAFVNTFWBHQILR-PCSHPDDOSA-N
MW336.40 g/mol
LogP5.90
Rot. Bonds7

About 2-[(1Z,3Z)-3-ethenylpenta-1,3-dienyl]-1-methyl-3-[(3E,5Z)-4-(trifluoromethyl)octa-1,3,5-trien-2-yl]diazete

2-[(1Z,3Z)-3-ethenylpenta-1,3-dienyl]-1-methyl-3-[(3E,5Z)-4-(trifluoromethyl)octa-1,3,5-trien-2-yl]diazete (PubChem CID 155239874) has the molecular formula C19H23F3N2 and a molecular weight of 336.40 g/mol. Its IUPAC name is 2-[(1Z,3Z)-3-ethenylpenta-1,3-dienyl]-1-methyl-3-[(3E,5Z)-4-(trifluoromethyl)octa-1,3,5-trien-2-yl]diazete.

Molecular Properties

Compound Name2-[(1Z,3Z)-3-ethenylpenta-1,3-dienyl]-1-methyl-3-[(3E,5Z)-4-(trifluoromethyl)octa-1,3,5-trien-2-yl]diazete
PubChem CID155239874
Molecular FormulaC19H23F3N2
Molecular Weight336.40 g/mol
Exact Mass336.18
IUPAC Name2-[(1Z,3Z)-3-ethenylpenta-1,3-dienyl]-1-methyl-3-[(3E,5Z)-4-(trifluoromethyl)octa-1,3,5-trien-2-yl]diazete
SMILESC=CC(/C=C\n1c(C(=C)/C=C(\C=C/CC)C(F)(F)F)cn1C)=C/C
InChIInChI=1S/C19H23F3N2/c1-6-9-10-17(19(20,21)22)13-15(4)18-14-23(5)24(18)12-11-16(7-2)8-3/h7-14H,2,4,6H2,1,3,5H3/b10-9-,12-11-,16-8-,17-13+
InChIKeyJAFVNTFWBHQILR-PCSHPDDOSA-N
XLogP5.90
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.40
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[(3E,5E)-6-fluoroocta-1,3,5,7-tetraen-4-yl]-1-methyltriazole
CID 129203743
4-[(2E,4E)-5-fluorohepta-2,4,6-trien-3-yl]-1-methyltriazole
CID 166900186
4-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-1-methyltriazole
CID 144144841
4-[(3Z)-hexa-1,3,5-trien-2-yl]-1-methyltriazole
CID 144664166

Frequently Asked Questions

What is the IUPAC name of 2-[(1Z,3Z)-3-ethenylpenta-1,3-dienyl]-1-methyl-3-[(3E,5Z)-4-(trifluoromethyl)octa-1,3,5-trien-2-yl]diazete?
The IUPAC name of 2-[(1Z,3Z)-3-ethenylpenta-1,3-dienyl]-1-methyl-3-[(3E,5Z)-4-(trifluoromethyl)octa-1,3,5-trien-2-yl]diazete (CID 155239874) is 2-[(1Z,3Z)-3-ethenylpenta-1,3-dienyl]-1-methyl-3-[(3E,5Z)-4-(trifluoromethyl)octa-1,3,5-trien-2-yl]diazete.
What is the SMILES notation for 2-[(1Z,3Z)-3-ethenylpenta-1,3-dienyl]-1-methyl-3-[(3E,5Z)-4-(trifluoromethyl)octa-1,3,5-trien-2-yl]diazete?
The canonical SMILES for 2-[(1Z,3Z)-3-ethenylpenta-1,3-dienyl]-1-methyl-3-[(3E,5Z)-4-(trifluoromethyl)octa-1,3,5-trien-2-yl]diazete is C=CC(/C=C\n1c(C(=C)/C=C(\C=C/CC)C(F)(F)F)cn1C)=C/C.
What is the InChIKey of 2-[(1Z,3Z)-3-ethenylpenta-1,3-dienyl]-1-methyl-3-[(3E,5Z)-4-(trifluoromethyl)octa-1,3,5-trien-2-yl]diazete?
The InChIKey is JAFVNTFWBHQILR-PCSHPDDOSA-N. The full InChI is InChI=1S/C19H23F3N2/c1-6-9-10-17(19(20,21)22)13-15(4)18-14-23(5)24(18)12-11-16(7-2)8-3/h7-14H,2,4,6H2,1,3,5H3/b10-9-,12-11-,16-8-,17-13+.
What are the key properties of 2-[(1Z,3Z)-3-ethenylpenta-1,3-dienyl]-1-methyl-3-[(3E,5Z)-4-(trifluoromethyl)octa-1,3,5-trien-2-yl]diazete?
2-[(1Z,3Z)-3-ethenylpenta-1,3-dienyl]-1-methyl-3-[(3E,5Z)-4-(trifluoromethyl)octa-1,3,5-trien-2-yl]diazete has a molecular weight of 336.40 g/mol, XLogP of 5.90, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1Z,3Z)-3-ethenylpenta-1,3-dienyl]-1-methyl-3-[(3E,5Z)-4-(trifluoromethyl)octa-1,3,5-trien-2-yl]diazete is sourced from PubChem (CID 155239874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).