2-[3-(4,4,4-trifluorobutylsulfonyl)propylamino]ethanol

C9H18F3NO3S — CID 86696839

IUPAC2-[3-(4,4,4-trifluorobutylsulfonyl)propylamino]ethanol
SMILESO=S(=O)(CCCNCCO)CCCC(F)(F)F
InChIInChI=1S/C9H18F3NO3S/c10-9(11,12)3-1-7-17(15,16)8-2-4-13-5-6-14/h13-14H,1-8H2
InChIKeyIGQNOOYZQLOZOB-UHFFFAOYSA-N
MW277.31 g/mol
LogP0.72
Rot. Bonds9

About 2-[3-(4,4,4-trifluorobutylsulfonyl)propylamino]ethanol

2-[3-(4,4,4-trifluorobutylsulfonyl)propylamino]ethanol (PubChem CID 86696839) has the molecular formula C9H18F3NO3S and a molecular weight of 277.31 g/mol. Its IUPAC name is 2-[3-(4,4,4-trifluorobutylsulfonyl)propylamino]ethanol.

Molecular Properties

Compound Name2-[3-(4,4,4-trifluorobutylsulfonyl)propylamino]ethanol
PubChem CID86696839
Molecular FormulaC9H18F3NO3S
Molecular Weight277.31 g/mol
Exact Mass277.10
IUPAC Name2-[3-(4,4,4-trifluorobutylsulfonyl)propylamino]ethanol
SMILESO=S(=O)(CCCNCCO)CCCC(F)(F)F
InChIInChI=1S/C9H18F3NO3S/c10-9(11,12)3-1-7-17(15,16)8-2-4-13-5-6-14/h13-14H,1-8H2
InChIKeyIGQNOOYZQLOZOB-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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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4,4,4-trifluorobutylsulfonyl)propylamino]ethanol?
The IUPAC name of 2-[3-(4,4,4-trifluorobutylsulfonyl)propylamino]ethanol (CID 86696839) is 2-[3-(4,4,4-trifluorobutylsulfonyl)propylamino]ethanol.
What is the SMILES notation for 2-[3-(4,4,4-trifluorobutylsulfonyl)propylamino]ethanol?
The canonical SMILES for 2-[3-(4,4,4-trifluorobutylsulfonyl)propylamino]ethanol is O=S(=O)(CCCNCCO)CCCC(F)(F)F.
What is the InChIKey of 2-[3-(4,4,4-trifluorobutylsulfonyl)propylamino]ethanol?
The InChIKey is IGQNOOYZQLOZOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18F3NO3S/c10-9(11,12)3-1-7-17(15,16)8-2-4-13-5-6-14/h13-14H,1-8H2.
What are the key properties of 2-[3-(4,4,4-trifluorobutylsulfonyl)propylamino]ethanol?
2-[3-(4,4,4-trifluorobutylsulfonyl)propylamino]ethanol 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 2-[3-(4,4,4-trifluorobutylsulfonyl)propylamino]ethanol is sourced from PubChem (CID 86696839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).