2-[12-(3-ethoxypropoxy)dodec-1-ynyl]-1,3,5-trifluorobenzene

C23H33F3O2 — CID 162744378

IUPAC2-[12-(3-ethoxypropoxy)dodec-1-ynyl]-1,3,5-trifluorobenzene
SMILESCCOCCCOCCCCCCCCCCC#Cc1c(F)cc(F)cc1F
InChIInChI=1S/C23H33F3O2/c1-2-27-16-13-17-28-15-12-10-8-6-4-3-5-7-9-11-14-21-22(25)18-20(24)19-23(21)26/h18-19H,2-10,12-13,15-17H2,1H3
InChIKeyMQTOTSUEFNLWQW-UHFFFAOYSA-N
MW398.51 g/mol
LogP6.41
Rot. Bonds15

About 2-[12-(3-ethoxypropoxy)dodec-1-ynyl]-1,3,5-trifluorobenzene

2-[12-(3-ethoxypropoxy)dodec-1-ynyl]-1,3,5-trifluorobenzene (PubChem CID 162744378) has the molecular formula C23H33F3O2 and a molecular weight of 398.51 g/mol. Its IUPAC name is 2-[12-(3-ethoxypropoxy)dodec-1-ynyl]-1,3,5-trifluorobenzene.

Molecular Properties

Compound Name2-[12-(3-ethoxypropoxy)dodec-1-ynyl]-1,3,5-trifluorobenzene
PubChem CID162744378
Molecular FormulaC23H33F3O2
Molecular Weight398.51 g/mol
Exact Mass398.24
IUPAC Name2-[12-(3-ethoxypropoxy)dodec-1-ynyl]-1,3,5-trifluorobenzene
SMILESCCOCCCOCCCCCCCCCCC#Cc1c(F)cc(F)cc1F
InChIInChI=1S/C23H33F3O2/c1-2-27-16-13-17-28-15-12-10-8-6-4-3-5-7-9-11-14-21-22(25)18-20(24)19-23(21)26/h18-19H,2-10,12-13,15-17H2,1H3
InChIKeyMQTOTSUEFNLWQW-UHFFFAOYSA-N
XLogP6.41
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.51
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2-[12-(3-ethoxypropoxy)dodec-1-ynyl]-1,3,5-trifluorobenzene?
The IUPAC name of 2-[12-(3-ethoxypropoxy)dodec-1-ynyl]-1,3,5-trifluorobenzene (CID 162744378) is 2-[12-(3-ethoxypropoxy)dodec-1-ynyl]-1,3,5-trifluorobenzene.
What is the SMILES notation for 2-[12-(3-ethoxypropoxy)dodec-1-ynyl]-1,3,5-trifluorobenzene?
The canonical SMILES for 2-[12-(3-ethoxypropoxy)dodec-1-ynyl]-1,3,5-trifluorobenzene is CCOCCCOCCCCCCCCCCC#Cc1c(F)cc(F)cc1F.
What is the InChIKey of 2-[12-(3-ethoxypropoxy)dodec-1-ynyl]-1,3,5-trifluorobenzene?
The InChIKey is MQTOTSUEFNLWQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33F3O2/c1-2-27-16-13-17-28-15-12-10-8-6-4-3-5-7-9-11-14-21-22(25)18-20(24)19-23(21)26/h18-19H,2-10,12-13,15-17H2,1H3.
What are the key properties of 2-[12-(3-ethoxypropoxy)dodec-1-ynyl]-1,3,5-trifluorobenzene?
2-[12-(3-ethoxypropoxy)dodec-1-ynyl]-1,3,5-trifluorobenzene has a molecular weight of 398.51 g/mol, XLogP of 6.41, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[12-(3-ethoxypropoxy)dodec-1-ynyl]-1,3,5-trifluorobenzene is sourced from PubChem (CID 162744378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).