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

C12H22F5NO3S — CID 86696818

IUPAC2-methyl-1-[3-(4,4,5,5,5-pentafluoropentylsulfonyl)propylamino]propan-2-ol
SMILESCC(C)(O)CNCCCS(=O)(=O)CCCC(F)(F)C(F)(F)F
InChIInChI=1S/C12H22F5NO3S/c1-10(2,19)9-18-6-4-8-22(20,21)7-3-5-11(13,14)12(15,16)17/h18-19H,3-9H2,1-2H3
InChIKeyQHPMJBSEUWCKTL-UHFFFAOYSA-N
MW355.37 g/mol
LogP2.13
Rot. Bonds10

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

2-methyl-1-[3-(4,4,5,5,5-pentafluoropentylsulfonyl)propylamino]propan-2-ol (PubChem CID 86696818) has the molecular formula C12H22F5NO3S and a molecular weight of 355.37 g/mol. Its IUPAC name is 2-methyl-1-[3-(4,4,5,5,5-pentafluoropentylsulfonyl)propylamino]propan-2-ol.

Molecular Properties

Compound Name2-methyl-1-[3-(4,4,5,5,5-pentafluoropentylsulfonyl)propylamino]propan-2-ol
PubChem CID86696818
Molecular FormulaC12H22F5NO3S
Molecular Weight355.37 g/mol
Exact Mass355.12
IUPAC Name2-methyl-1-[3-(4,4,5,5,5-pentafluoropentylsulfonyl)propylamino]propan-2-ol
SMILESCC(C)(O)CNCCCS(=O)(=O)CCCC(F)(F)C(F)(F)F
InChIInChI=1S/C12H22F5NO3S/c1-10(2,19)9-18-6-4-8-22(20,21)7-3-5-11(13,14)12(15,16)17/h18-19H,3-9H2,1-2H3
InChIKeyQHPMJBSEUWCKTL-UHFFFAOYSA-N
XLogP2.13
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.37
LogP ≤ 52.13
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-Methyl-1-({3-[(RS)-(3,3,3-trifluoropropyl)sulphinyl]propyl}amino)propan-2-ol
CID 86696805
2-Methyl-1-({3-[(RS)-(4,4,5,5,5-pentafluoropentyl)sulphinyl]propyl}amino)propan-2-ol
CID 86696807
2-Methyl-1-({3-[(3,3,3-trifluoropropyl)sulphonyl]propyl}amino)propan-2-ol
CID 86696815
N-(2-Methoxyethyl)-3-[(4,4,5,5,5-pentafluoropentyl)sulphonyl]propane-1-amine
CID 86696819
(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-[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
1,1,1-Trifluoro-3-(2-propan-2-ylsulfonylethylamino)propan-2-ol
CID 105644725
1,1,1-Trifluoro-3-(2-propylsulfonylethylamino)propan-2-ol
CID 105644968

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[3-(4,4,5,5,5-pentafluoropentylsulfonyl)propylamino]propan-2-ol?
The IUPAC name of 2-methyl-1-[3-(4,4,5,5,5-pentafluoropentylsulfonyl)propylamino]propan-2-ol (CID 86696818) is 2-methyl-1-[3-(4,4,5,5,5-pentafluoropentylsulfonyl)propylamino]propan-2-ol.
What is the SMILES notation for 2-methyl-1-[3-(4,4,5,5,5-pentafluoropentylsulfonyl)propylamino]propan-2-ol?
The canonical SMILES for 2-methyl-1-[3-(4,4,5,5,5-pentafluoropentylsulfonyl)propylamino]propan-2-ol is CC(C)(O)CNCCCS(=O)(=O)CCCC(F)(F)C(F)(F)F.
What is the InChIKey of 2-methyl-1-[3-(4,4,5,5,5-pentafluoropentylsulfonyl)propylamino]propan-2-ol?
The InChIKey is QHPMJBSEUWCKTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F5NO3S/c1-10(2,19)9-18-6-4-8-22(20,21)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-pentafluoropentylsulfonyl)propylamino]propan-2-ol?
2-methyl-1-[3-(4,4,5,5,5-pentafluoropentylsulfonyl)propylamino]propan-2-ol has a molecular weight of 355.37 g/mol, XLogP of 2.13, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[3-(4,4,5,5,5-pentafluoropentylsulfonyl)propylamino]propan-2-ol is sourced from PubChem (CID 86696818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).