1-dodec-3-en-1,5-diynyl-2-(trifluoromethyl)benzene

C19H19F3 — CID 91427544

IUPAC1-dodec-3-en-1,5-diynyl-2-(trifluoromethyl)benzene
SMILESCCCCCCC#CC=CC#Cc1ccccc1C(F)(F)F
InChIInChI=1S/C19H19F3/c1-2-3-4-5-6-7-8-9-10-11-14-17-15-12-13-16-18(17)19(20,21)22/h9-10,12-13,15-16H,2-6H2,1H3
InChIKeyBJFNZOMRAYPLCR-UHFFFAOYSA-N
MW304.36 g/mol
LogP5.59
Rot. Bonds4

About 1-dodec-3-en-1,5-diynyl-2-(trifluoromethyl)benzene

1-dodec-3-en-1,5-diynyl-2-(trifluoromethyl)benzene (PubChem CID 91427544) has the molecular formula C19H19F3 and a molecular weight of 304.36 g/mol. Its IUPAC name is 1-dodec-3-en-1,5-diynyl-2-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-dodec-3-en-1,5-diynyl-2-(trifluoromethyl)benzene
PubChem CID91427544
Molecular FormulaC19H19F3
Molecular Weight304.36 g/mol
Exact Mass304.14
IUPAC Name1-dodec-3-en-1,5-diynyl-2-(trifluoromethyl)benzene
SMILESCCCCCCC#CC=CC#Cc1ccccc1C(F)(F)F
InChIInChI=1S/C19H19F3/c1-2-3-4-5-6-7-8-9-10-11-14-17-15-12-13-16-18(17)19(20,21)22/h9-10,12-13,15-16H,2-6H2,1H3
InChIKeyBJFNZOMRAYPLCR-UHFFFAOYSA-N
XLogP5.59
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.36
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-dodec-3-en-1,5-diynyl-2-(trifluoromethyl)benzene?
The IUPAC name of 1-dodec-3-en-1,5-diynyl-2-(trifluoromethyl)benzene (CID 91427544) is 1-dodec-3-en-1,5-diynyl-2-(trifluoromethyl)benzene.
What is the SMILES notation for 1-dodec-3-en-1,5-diynyl-2-(trifluoromethyl)benzene?
The canonical SMILES for 1-dodec-3-en-1,5-diynyl-2-(trifluoromethyl)benzene is CCCCCCC#CC=CC#Cc1ccccc1C(F)(F)F.
What is the InChIKey of 1-dodec-3-en-1,5-diynyl-2-(trifluoromethyl)benzene?
The InChIKey is BJFNZOMRAYPLCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3/c1-2-3-4-5-6-7-8-9-10-11-14-17-15-12-13-16-18(17)19(20,21)22/h9-10,12-13,15-16H,2-6H2,1H3.
What are the key properties of 1-dodec-3-en-1,5-diynyl-2-(trifluoromethyl)benzene?
1-dodec-3-en-1,5-diynyl-2-(trifluoromethyl)benzene has a molecular weight of 304.36 g/mol, XLogP of 5.59, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dodec-3-en-1,5-diynyl-2-(trifluoromethyl)benzene is sourced from PubChem (CID 91427544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).