3-[3-(4,4,5,5,5-pentafluoropentylsulfonyl)propylamino]propan-1-ol

C11H20F5NO3S — CID 86696816

IUPAC3-[3-(4,4,5,5,5-pentafluoropentylsulfonyl)propylamino]propan-1-ol
SMILESO=S(=O)(CCCNCCCO)CCCC(F)(F)C(F)(F)F
InChIInChI=1S/C11H20F5NO3S/c12-10(13,11(14,15)16)4-1-8-21(19,20)9-3-6-17-5-2-7-18/h17-18H,1-9H2
InChIKeyCYCLMZJOIJPSMR-UHFFFAOYSA-N
MW341.34 g/mol
LogP1.74
Rot. Bonds11

About 3-[3-(4,4,5,5,5-pentafluoropentylsulfonyl)propylamino]propan-1-ol

3-[3-(4,4,5,5,5-pentafluoropentylsulfonyl)propylamino]propan-1-ol (PubChem CID 86696816) has the molecular formula C11H20F5NO3S and a molecular weight of 341.34 g/mol. Its IUPAC name is 3-[3-(4,4,5,5,5-pentafluoropentylsulfonyl)propylamino]propan-1-ol.

Molecular Properties

Compound Name3-[3-(4,4,5,5,5-pentafluoropentylsulfonyl)propylamino]propan-1-ol
PubChem CID86696816
Molecular FormulaC11H20F5NO3S
Molecular Weight341.34 g/mol
Exact Mass341.11
IUPAC Name3-[3-(4,4,5,5,5-pentafluoropentylsulfonyl)propylamino]propan-1-ol
SMILESO=S(=O)(CCCNCCCO)CCCC(F)(F)C(F)(F)F
InChIInChI=1S/C11H20F5NO3S/c12-10(13,11(14,15)16)4-1-8-21(19,20)9-3-6-17-5-2-7-18/h17-18H,1-9H2
InChIKeyCYCLMZJOIJPSMR-UHFFFAOYSA-N
XLogP1.74
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.34
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-({3-[3,4,4,4-Tetrafluoro-3-(trifluoromethyl)butane-1-sulfonyl]propyl}amino)ethan-1-ol
CID 86696851
2-({3-[(3,3,3-Trifluoropropyl)sulphonyl]propyl}amino)ethanol
CID 86696813
3-({3-[(3,3,3-Trifluoropropyl)sulphonyl]propyl}amino)propan-1-ol
CID 86696814
3-Methoxy-N-{3-[(4,4,5,5,5-pentafluoropentyl)sulphonyl]propyl}propane-1-amine
CID 86696820
2-[4-(4,4,4-Trifluorobutylsulfonyl)butylamino]ethanol
CID 86696835
2-[3-(4,4,4-Trifluorobutylsulfonyl)propylamino]ethanol
CID 86696839
2-[4-[3,4,4,4-Tetrafluoro-3-(trifluoromethyl)butyl]sulfonylbutylamino]ethanol
CID 86696852
2-({3-[(4,4,5,5,5-Pentafluoropentyl)sulphonyl]propyl}amino)ethanol
CID 86696865
3-({3-[(RS)-(3,3,3-Trifluoropropyl)sulphinyl]propyl}amino)propan-1-ol
CID 89614910
2-({3-[(RS)-(4,4,5,5,5-Pentafluoropentyl)sulphinyl]propyl}amino)ethanol
CID 89614927
2-({3-[(RS)-(3,3,3-Trifluoropropyl)sulphinyl]propyl}amino)ethanol
CID 89615043
3-({3-[(RS)-(4,4,5,5,5-Pentafluoropentyl)sulphinyl]propyl}amino)propan-1-ol
CID 89615135

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4,4,5,5,5-pentafluoropentylsulfonyl)propylamino]propan-1-ol?
The IUPAC name of 3-[3-(4,4,5,5,5-pentafluoropentylsulfonyl)propylamino]propan-1-ol (CID 86696816) is 3-[3-(4,4,5,5,5-pentafluoropentylsulfonyl)propylamino]propan-1-ol.
What is the SMILES notation for 3-[3-(4,4,5,5,5-pentafluoropentylsulfonyl)propylamino]propan-1-ol?
The canonical SMILES for 3-[3-(4,4,5,5,5-pentafluoropentylsulfonyl)propylamino]propan-1-ol is O=S(=O)(CCCNCCCO)CCCC(F)(F)C(F)(F)F.
What is the InChIKey of 3-[3-(4,4,5,5,5-pentafluoropentylsulfonyl)propylamino]propan-1-ol?
The InChIKey is CYCLMZJOIJPSMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20F5NO3S/c12-10(13,11(14,15)16)4-1-8-21(19,20)9-3-6-17-5-2-7-18/h17-18H,1-9H2.
What are the key properties of 3-[3-(4,4,5,5,5-pentafluoropentylsulfonyl)propylamino]propan-1-ol?
3-[3-(4,4,5,5,5-pentafluoropentylsulfonyl)propylamino]propan-1-ol has a molecular weight of 341.34 g/mol, XLogP of 1.74, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4,4,5,5,5-pentafluoropentylsulfonyl)propylamino]propan-1-ol is sourced from PubChem (CID 86696816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).