3-[3-(3,3,3-trifluoropropylsulfonyl)propylamino]propan-1-ol

C9H18F3NO3S — CID 86696814

IUPAC3-[3-(3,3,3-trifluoropropylsulfonyl)propylamino]propan-1-ol
SMILESO=S(=O)(CCCNCCCO)CCC(F)(F)F
InChIInChI=1S/C9H18F3NO3S/c10-9(11,12)3-8-17(15,16)7-2-5-13-4-1-6-14/h13-14H,1-8H2
InChIKeyPLGNBPKMRUOOMW-UHFFFAOYSA-N
MW277.31 g/mol
LogP0.72
Rot. Bonds9

About 3-[3-(3,3,3-trifluoropropylsulfonyl)propylamino]propan-1-ol

3-[3-(3,3,3-trifluoropropylsulfonyl)propylamino]propan-1-ol (PubChem CID 86696814) has the molecular formula C9H18F3NO3S and a molecular weight of 277.31 g/mol. Its IUPAC name is 3-[3-(3,3,3-trifluoropropylsulfonyl)propylamino]propan-1-ol.

Molecular Properties

Compound Name3-[3-(3,3,3-trifluoropropylsulfonyl)propylamino]propan-1-ol
PubChem CID86696814
Molecular FormulaC9H18F3NO3S
Molecular Weight277.31 g/mol
Exact Mass277.10
IUPAC Name3-[3-(3,3,3-trifluoropropylsulfonyl)propylamino]propan-1-ol
SMILESO=S(=O)(CCCNCCCO)CCC(F)(F)F
InChIInChI=1S/C9H18F3NO3S/c10-9(11,12)3-8-17(15,16)7-2-5-13-4-1-6-14/h13-14H,1-8H2
InChIKeyPLGNBPKMRUOOMW-UHFFFAOYSA-N
XLogP0.72
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.31
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_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-[(4,4,5,5,5-Pentafluoropentyl)sulphonyl]propyl}amino)propan-1-ol
CID 86696816
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
(2S)-1-[4-(4,4,4-trifluorobutylsulfonyl)butylamino]propan-2-ol
CID 86696837
(2R)-1-[4-(4,4,4-trifluorobutylsulfonyl)butylamino]propan-2-ol
CID 86696838
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
1-[4-(4,4,4-Trifluorobutylsulfonyl)butylamino]propan-2-ol
CID 88547182
3-({3-[(RS)-(3,3,3-Trifluoropropyl)sulphinyl]propyl}amino)propan-1-ol
CID 89614910

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3,3,3-trifluoropropylsulfonyl)propylamino]propan-1-ol?
The IUPAC name of 3-[3-(3,3,3-trifluoropropylsulfonyl)propylamino]propan-1-ol (CID 86696814) is 3-[3-(3,3,3-trifluoropropylsulfonyl)propylamino]propan-1-ol.
What is the SMILES notation for 3-[3-(3,3,3-trifluoropropylsulfonyl)propylamino]propan-1-ol?
The canonical SMILES for 3-[3-(3,3,3-trifluoropropylsulfonyl)propylamino]propan-1-ol is O=S(=O)(CCCNCCCO)CCC(F)(F)F.
What is the InChIKey of 3-[3-(3,3,3-trifluoropropylsulfonyl)propylamino]propan-1-ol?
The InChIKey is PLGNBPKMRUOOMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18F3NO3S/c10-9(11,12)3-8-17(15,16)7-2-5-13-4-1-6-14/h13-14H,1-8H2.
What are the key properties of 3-[3-(3,3,3-trifluoropropylsulfonyl)propylamino]propan-1-ol?
3-[3-(3,3,3-trifluoropropylsulfonyl)propylamino]propan-1-ol has a molecular weight of 277.31 g/mol, XLogP of 0.72, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3,3,3-trifluoropropylsulfonyl)propylamino]propan-1-ol is sourced from PubChem (CID 86696814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).