3-[12-(2-fluorophenyl)dodec-11-ynoxy]propan-1-ol

C21H31FO2 — CID 162744256

IUPAC3-[12-(2-fluorophenyl)dodec-11-ynoxy]propan-1-ol
SMILESOCCCOCCCCCCCCCCC#Cc1ccccc1F
InChIInChI=1S/C21H31FO2/c22-21-16-11-10-15-20(21)14-9-7-5-3-1-2-4-6-8-12-18-24-19-13-17-23/h10-11,15-16,23H,1-8,12-13,17-19H2
InChIKeyZWACBXGYYAUNDR-UHFFFAOYSA-N
MW334.47 g/mol
LogP5.09
Rot. Bonds13

About 3-[12-(2-fluorophenyl)dodec-11-ynoxy]propan-1-ol

3-[12-(2-fluorophenyl)dodec-11-ynoxy]propan-1-ol (PubChem CID 162744256) has the molecular formula C21H31FO2 and a molecular weight of 334.47 g/mol. Its IUPAC name is 3-[12-(2-fluorophenyl)dodec-11-ynoxy]propan-1-ol.

Molecular Properties

Compound Name3-[12-(2-fluorophenyl)dodec-11-ynoxy]propan-1-ol
PubChem CID162744256
Molecular FormulaC21H31FO2
Molecular Weight334.47 g/mol
Exact Mass334.23
IUPAC Name3-[12-(2-fluorophenyl)dodec-11-ynoxy]propan-1-ol
SMILESOCCCOCCCCCCCCCCC#Cc1ccccc1F
InChIInChI=1S/C21H31FO2/c22-21-16-11-10-15-20(21)14-9-7-5-3-1-2-4-6-8-12-18-24-19-13-17-23/h10-11,15-16,23H,1-8,12-13,17-19H2
InChIKeyZWACBXGYYAUNDR-UHFFFAOYSA-N
XLogP5.09
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.47
LogP ≤ 55.09
H-Bond Donors ≤ 51
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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Related Compounds

1-fluoro-2-tridec-1-ynylbenzene
CID 162401723
3-[11-[4-(pentafluoro-λ6-sulfanyl)phenyl]undec-10-ynoxy]propan-1-ol
CID 162744237
3-[(2-fluorophenyl)methoxy]propan-1-ol
CID 23325115
5-(3-bromo-2-fluorophenyl)pent-4-yn-1-ol
CID 106646257
1-(3-chloroprop-1-ynyl)-2-fluorobenzene
CID 62491037
3-(2-fluorophenyl)prop-2-yn-1-amine;hydrochloride
CID 75365738
1,2-bis(oct-1-ynyl)benzene
CID 11087701
[3-fluoro-4-(6-phenylhex-1-ynyl)phenyl]methanol
CID 90388773
4-[6-(3-hydroxypropoxy)hexoxy]butan-1-ol
CID 90752305
3-[3-[3-[3-[3-[3-[3-[3-[3-[6-[3-[3-[3-[3-[3-[3-[3-[3-[3-(3-hydroxypropoxy)propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]hexoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propan-1-ol
CID 59025207
4-(2-fluorophenoxy)butan-1-ol
CID 43509993
3-(2,6-difluorophenoxy)propan-1-ol
CID 112728266

Frequently Asked Questions

What is the IUPAC name of 3-[12-(2-fluorophenyl)dodec-11-ynoxy]propan-1-ol?
The IUPAC name of 3-[12-(2-fluorophenyl)dodec-11-ynoxy]propan-1-ol (CID 162744256) is 3-[12-(2-fluorophenyl)dodec-11-ynoxy]propan-1-ol.
What is the SMILES notation for 3-[12-(2-fluorophenyl)dodec-11-ynoxy]propan-1-ol?
The canonical SMILES for 3-[12-(2-fluorophenyl)dodec-11-ynoxy]propan-1-ol is OCCCOCCCCCCCCCCC#Cc1ccccc1F.
What is the InChIKey of 3-[12-(2-fluorophenyl)dodec-11-ynoxy]propan-1-ol?
The InChIKey is ZWACBXGYYAUNDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31FO2/c22-21-16-11-10-15-20(21)14-9-7-5-3-1-2-4-6-8-12-18-24-19-13-17-23/h10-11,15-16,23H,1-8,12-13,17-19H2.
What are the key properties of 3-[12-(2-fluorophenyl)dodec-11-ynoxy]propan-1-ol?
3-[12-(2-fluorophenyl)dodec-11-ynoxy]propan-1-ol has a molecular weight of 334.47 g/mol, XLogP of 5.09, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[12-(2-fluorophenyl)dodec-11-ynoxy]propan-1-ol is sourced from PubChem (CID 162744256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).