2-methyl-1-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propylamino]propan-2-ol

C12H22F5NO2S — CID 86696807

IUPAC2-methyl-1-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propylamino]propan-2-ol
SMILESCC(C)(O)CNCCCS(=O)CCCC(F)(F)C(F)(F)F
InChIInChI=1S/C12H22F5NO2S/c1-10(2,19)9-18-6-4-8-21(20)7-3-5-11(13,14)12(15,16)17/h18-19H,3-9H2,1-2H3
InChIKeyWCNUBQIGGYYGDZ-UHFFFAOYSA-N
MW339.37 g/mol
LogP2.46
Rot. Bonds10

About 2-methyl-1-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propylamino]propan-2-ol

2-methyl-1-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propylamino]propan-2-ol (PubChem CID 86696807) has the molecular formula C12H22F5NO2S and a molecular weight of 339.37 g/mol. Its IUPAC name is 2-methyl-1-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propylamino]propan-2-ol.

Molecular Properties

Compound Name2-methyl-1-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propylamino]propan-2-ol
PubChem CID86696807
Molecular FormulaC12H22F5NO2S
Molecular Weight339.37 g/mol
Exact Mass339.13
IUPAC Name2-methyl-1-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propylamino]propan-2-ol
SMILESCC(C)(O)CNCCCS(=O)CCCC(F)(F)C(F)(F)F
InChIInChI=1S/C12H22F5NO2S/c1-10(2,19)9-18-6-4-8-21(20)7-3-5-11(13,14)12(15,16)17/h18-19H,3-9H2,1-2H3
InChIKeyWCNUBQIGGYYGDZ-UHFFFAOYSA-N
XLogP2.46
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.37
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-methyl-1-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propylamino]propan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propylamino]propan-2-ol?
The IUPAC name of 2-methyl-1-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propylamino]propan-2-ol (CID 86696807) is 2-methyl-1-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propylamino]propan-2-ol.
What is the SMILES notation for 2-methyl-1-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propylamino]propan-2-ol?
The canonical SMILES for 2-methyl-1-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propylamino]propan-2-ol is CC(C)(O)CNCCCS(=O)CCCC(F)(F)C(F)(F)F.
What is the InChIKey of 2-methyl-1-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propylamino]propan-2-ol?
The InChIKey is WCNUBQIGGYYGDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F5NO2S/c1-10(2,19)9-18-6-4-8-21(20)7-3-5-11(13,14)12(15,16)17/h18-19H,3-9H2,1-2H3.
What are the key properties of 2-methyl-1-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propylamino]propan-2-ol?
2-methyl-1-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propylamino]propan-2-ol has a molecular weight of 339.37 g/mol, XLogP of 2.46, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propylamino]propan-2-ol is sourced from PubChem (CID 86696807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).