N-[2-(1,1-dioxo-5-propyl-1,2,5-thiadiazolidin-2-yl)ethyl]-2,2,2-trifluoroethanamine

C9H18F3N3O2S — CID 112752105

IUPACN-[2-(1,1-dioxo-5-propyl-1,2,5-thiadiazolidin-2-yl)ethyl]-2,2,2-trifluoroethanamine
SMILESCCCN1CCN(CCNCC(F)(F)F)S1(=O)=O
InChIInChI=1S/C9H18F3N3O2S/c1-2-4-14-6-7-15(18(14,16)17)5-3-13-8-9(10,11)12/h13H,2-8H2,1H3
InChIKeyBOBQKQYDXHJVFP-UHFFFAOYSA-N
MW289.32 g/mol
LogP0.41
Rot. Bonds6

About N-[2-(1,1-dioxo-5-propyl-1,2,5-thiadiazolidin-2-yl)ethyl]-2,2,2-trifluoroethanamine

N-[2-(1,1-dioxo-5-propyl-1,2,5-thiadiazolidin-2-yl)ethyl]-2,2,2-trifluoroethanamine (PubChem CID 112752105) has the molecular formula C9H18F3N3O2S and a molecular weight of 289.32 g/mol. Its IUPAC name is N-[2-(1,1-dioxo-5-propyl-1,2,5-thiadiazolidin-2-yl)ethyl]-2,2,2-trifluoroethanamine.

Molecular Properties

Compound NameN-[2-(1,1-dioxo-5-propyl-1,2,5-thiadiazolidin-2-yl)ethyl]-2,2,2-trifluoroethanamine
PubChem CID112752105
Molecular FormulaC9H18F3N3O2S
Molecular Weight289.32 g/mol
Exact Mass289.11
IUPAC NameN-[2-(1,1-dioxo-5-propyl-1,2,5-thiadiazolidin-2-yl)ethyl]-2,2,2-trifluoroethanamine
SMILESCCCN1CCN(CCNCC(F)(F)F)S1(=O)=O
InChIInChI=1S/C9H18F3N3O2S/c1-2-4-14-6-7-15(18(14,16)17)5-3-13-8-9(10,11)12/h13H,2-8H2,1H3
InChIKeyBOBQKQYDXHJVFP-UHFFFAOYSA-N
XLogP0.41
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.32
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 N-[2-(1,1-dioxo-5-propyl-1,2,5-thiadiazolidin-2-yl)ethyl]-2,2,2-trifluoroethanamine?
The IUPAC name of N-[2-(1,1-dioxo-5-propyl-1,2,5-thiadiazolidin-2-yl)ethyl]-2,2,2-trifluoroethanamine (CID 112752105) is N-[2-(1,1-dioxo-5-propyl-1,2,5-thiadiazolidin-2-yl)ethyl]-2,2,2-trifluoroethanamine.
What is the SMILES notation for N-[2-(1,1-dioxo-5-propyl-1,2,5-thiadiazolidin-2-yl)ethyl]-2,2,2-trifluoroethanamine?
The canonical SMILES for N-[2-(1,1-dioxo-5-propyl-1,2,5-thiadiazolidin-2-yl)ethyl]-2,2,2-trifluoroethanamine is CCCN1CCN(CCNCC(F)(F)F)S1(=O)=O.
What is the InChIKey of N-[2-(1,1-dioxo-5-propyl-1,2,5-thiadiazolidin-2-yl)ethyl]-2,2,2-trifluoroethanamine?
The InChIKey is BOBQKQYDXHJVFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18F3N3O2S/c1-2-4-14-6-7-15(18(14,16)17)5-3-13-8-9(10,11)12/h13H,2-8H2,1H3.
What are the key properties of N-[2-(1,1-dioxo-5-propyl-1,2,5-thiadiazolidin-2-yl)ethyl]-2,2,2-trifluoroethanamine?
N-[2-(1,1-dioxo-5-propyl-1,2,5-thiadiazolidin-2-yl)ethyl]-2,2,2-trifluoroethanamine has a molecular weight of 289.32 g/mol, XLogP of 0.41, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,1-dioxo-5-propyl-1,2,5-thiadiazolidin-2-yl)ethyl]-2,2,2-trifluoroethanamine is sourced from PubChem (CID 112752105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).