4-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]oxan-4-ol

C9H16F3NO2S — CID 116615682

IUPAC4-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]oxan-4-ol
SMILESOC1(CNCCSC(F)(F)F)CCOCC1
InChIInChI=1S/C9H16F3NO2S/c10-9(11,12)16-6-3-13-7-8(14)1-4-15-5-2-8/h13-14H,1-7H2
InChIKeyPRTKNVCKSAZZLJ-UHFFFAOYSA-N
MW259.29 g/mol
LogP1.37
Rot. Bonds5

About 4-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]oxan-4-ol

4-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]oxan-4-ol (PubChem CID 116615682) has the molecular formula C9H16F3NO2S and a molecular weight of 259.29 g/mol. Its IUPAC name is 4-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]oxan-4-ol.

Molecular Properties

Compound Name4-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]oxan-4-ol
PubChem CID116615682
Molecular FormulaC9H16F3NO2S
Molecular Weight259.29 g/mol
Exact Mass259.09
IUPAC Name4-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]oxan-4-ol
SMILESOC1(CNCCSC(F)(F)F)CCOCC1
InChIInChI=1S/C9H16F3NO2S/c10-9(11,12)16-6-3-13-7-8(14)1-4-15-5-2-8/h13-14H,1-7H2
InChIKeyPRTKNVCKSAZZLJ-UHFFFAOYSA-N
XLogP1.37
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.29
LogP ≤ 51.37
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

4-cyano-N-[2-(trifluoromethylsulfanyl)ethyl]oxane-4-carboxamide
CID 113233756
5-[(4-hydroxyoxan-4-yl)methylamino]pentanenitrile
CID 81130543
4-[(2-butoxyethylamino)methyl]oxan-4-ol
CID 81131048
4-carbamothioyl-N-[2-(trifluoromethylsulfanyl)ethyl]oxane-4-carboxamide
CID 106428815
1-morpholin-4-yl-3-[2-(trifluoromethylsulfanyl)ethylamino]propan-1-one
CID 116615757
6-[(4-hydroxyoxan-4-yl)methylamino]hexanoic acid
CID 81131310
4-[[[2-(hydroxymethyl)-2-methylbutyl]amino]methyl]oxan-4-ol
CID 81419874
3-[(2-hydroxyethylamino)methyl]oxolan-3-ol
CID 106100620
3-[(but-3-ynylamino)methyl]oxolan-3-ol
CID 106100602
4-[(2-methylidenebutylamino)methyl]oxan-4-ol
CID 81131211
2-[(4-hydroxyoxan-4-yl)methylamino]acetamide
CID 81130797
4-(ethylaminomethyl)oxepan-4-ol
CID 65080985

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]oxan-4-ol?
The IUPAC name of 4-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]oxan-4-ol (CID 116615682) is 4-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]oxan-4-ol.
What is the SMILES notation for 4-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]oxan-4-ol?
The canonical SMILES for 4-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]oxan-4-ol is OC1(CNCCSC(F)(F)F)CCOCC1.
What is the InChIKey of 4-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]oxan-4-ol?
The InChIKey is PRTKNVCKSAZZLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3NO2S/c10-9(11,12)16-6-3-13-7-8(14)1-4-15-5-2-8/h13-14H,1-7H2.
What are the key properties of 4-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]oxan-4-ol?
4-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]oxan-4-ol has a molecular weight of 259.29 g/mol, XLogP of 1.37, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]oxan-4-ol is sourced from PubChem (CID 116615682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).