1-(1,1-dioxothiolan-3-yl)-2,2,2-trifluoroethanamine

C6H10F3NO2S — CID 131521427

IUPAC1-(1,1-dioxothiolan-3-yl)-2,2,2-trifluoroethanamine
SMILESNC(C1CCS(=O)(=O)C1)C(F)(F)F
InChIInChI=1S/C6H10F3NO2S/c7-6(8,9)5(10)4-1-2-13(11,12)3-4/h4-5H,1-3,10H2
InChIKeyWKPHJOLUTBITEV-UHFFFAOYSA-N
MW217.21 g/mol
LogP0.31
Rot. Bonds1

About 1-(1,1-dioxothiolan-3-yl)-2,2,2-trifluoroethanamine

1-(1,1-dioxothiolan-3-yl)-2,2,2-trifluoroethanamine (PubChem CID 131521427) has the molecular formula C6H10F3NO2S and a molecular weight of 217.21 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-2,2,2-trifluoroethanamine.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-2,2,2-trifluoroethanamine
PubChem CID131521427
Molecular FormulaC6H10F3NO2S
Molecular Weight217.21 g/mol
Exact Mass217.04
IUPAC Name1-(1,1-dioxothiolan-3-yl)-2,2,2-trifluoroethanamine
SMILESNC(C1CCS(=O)(=O)C1)C(F)(F)F
InChIInChI=1S/C6H10F3NO2S/c7-6(8,9)5(10)4-1-2-13(11,12)3-4/h4-5H,1-3,10H2
InChIKeyWKPHJOLUTBITEV-UHFFFAOYSA-N
XLogP0.31
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.21
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1,1-dioxothiolan-3-yl)-5,5,5-trifluoropentan-1-amine
CID 115517578
1-(1,1-dioxothiolan-3-yl)-2-methylprop-2-en-1-amine
CID 115336612
methyl 3-amino-3-(1,1-dioxothiolan-3-yl)-2,2-dimethylpropanoate
CID 115046489
[1-(1,1-dioxothiolan-3-yl)-4,4,4-trifluorobutyl]hydrazine
CID 105258756
(1,1-dioxothian-4-yl)-fluoromethanamine
CID 105439422
2-cyclobutyl-1-(1,1-dioxothiolan-3-yl)ethanamine
CID 115336614
O-[1-(1,1-dioxothiolan-3-yl)ethyl]hydroxylamine
CID 117104622
2-(1,1-dioxothiolan-3-yl)propanediamide
CID 3152336
2-[(3R)-1,1-dioxothiolan-3-yl]propanediamide
CID 7073543
O-[2-(1,1-dioxothiolan-3-yl)-2-fluoroethyl]hydroxylamine
CID 115020988
(1,1-dioxothiolan-3-yl)-(2,3,4,5,6-pentamethylphenyl)methanamine
CID 64906184
1-(1,1-dioxothiolan-3-yl)-3-methylidenepentan-1-amine
CID 115336537

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-2,2,2-trifluoroethanamine?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-2,2,2-trifluoroethanamine (CID 131521427) is 1-(1,1-dioxothiolan-3-yl)-2,2,2-trifluoroethanamine.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-2,2,2-trifluoroethanamine?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-2,2,2-trifluoroethanamine is NC(C1CCS(=O)(=O)C1)C(F)(F)F.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-2,2,2-trifluoroethanamine?
The InChIKey is WKPHJOLUTBITEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10F3NO2S/c7-6(8,9)5(10)4-1-2-13(11,12)3-4/h4-5H,1-3,10H2.
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-2,2,2-trifluoroethanamine?
1-(1,1-dioxothiolan-3-yl)-2,2,2-trifluoroethanamine has a molecular weight of 217.21 g/mol, XLogP of 0.31, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)-2,2,2-trifluoroethanamine is sourced from PubChem (CID 131521427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).