N-[2-(1,1-dioxothiolan-3-yl)ethyl]-2,2,2-trifluoroethanamine

C8H14F3NO2S — CID 62987551

IUPACN-[2-(1,1-dioxothiolan-3-yl)ethyl]-2,2,2-trifluoroethanamine
SMILESO=S1(=O)CCC(CCNCC(F)(F)F)C1
InChIInChI=1S/C8H14F3NO2S/c9-8(10,11)6-12-3-1-7-2-4-15(13,14)5-7/h7,12H,1-6H2
InChIKeyJZWKFRIIHFRGGF-UHFFFAOYSA-N
MW245.27 g/mol
LogP0.96
Rot. Bonds4

About N-[2-(1,1-dioxothiolan-3-yl)ethyl]-2,2,2-trifluoroethanamine

N-[2-(1,1-dioxothiolan-3-yl)ethyl]-2,2,2-trifluoroethanamine (PubChem CID 62987551) has the molecular formula C8H14F3NO2S and a molecular weight of 245.27 g/mol. Its IUPAC name is N-[2-(1,1-dioxothiolan-3-yl)ethyl]-2,2,2-trifluoroethanamine.

Molecular Properties

Compound NameN-[2-(1,1-dioxothiolan-3-yl)ethyl]-2,2,2-trifluoroethanamine
PubChem CID62987551
Molecular FormulaC8H14F3NO2S
Molecular Weight245.27 g/mol
Exact Mass245.07
IUPAC NameN-[2-(1,1-dioxothiolan-3-yl)ethyl]-2,2,2-trifluoroethanamine
SMILESO=S1(=O)CCC(CCNCC(F)(F)F)C1
InChIInChI=1S/C8H14F3NO2S/c9-8(10,11)6-12-3-1-7-2-4-15(13,14)5-7/h7,12H,1-6H2
InChIKeyJZWKFRIIHFRGGF-UHFFFAOYSA-N
XLogP0.96
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.27
LogP ≤ 50.96
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-dioxothiolan-3-yl)ethyl]-2,2,2-trifluoroethanamine?
The IUPAC name of N-[2-(1,1-dioxothiolan-3-yl)ethyl]-2,2,2-trifluoroethanamine (CID 62987551) is N-[2-(1,1-dioxothiolan-3-yl)ethyl]-2,2,2-trifluoroethanamine.
What is the SMILES notation for N-[2-(1,1-dioxothiolan-3-yl)ethyl]-2,2,2-trifluoroethanamine?
The canonical SMILES for N-[2-(1,1-dioxothiolan-3-yl)ethyl]-2,2,2-trifluoroethanamine is O=S1(=O)CCC(CCNCC(F)(F)F)C1.
What is the InChIKey of N-[2-(1,1-dioxothiolan-3-yl)ethyl]-2,2,2-trifluoroethanamine?
The InChIKey is JZWKFRIIHFRGGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14F3NO2S/c9-8(10,11)6-12-3-1-7-2-4-15(13,14)5-7/h7,12H,1-6H2.
What are the key properties of N-[2-(1,1-dioxothiolan-3-yl)ethyl]-2,2,2-trifluoroethanamine?
N-[2-(1,1-dioxothiolan-3-yl)ethyl]-2,2,2-trifluoroethanamine has a molecular weight of 245.27 g/mol, XLogP of 0.96, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,1-dioxothiolan-3-yl)ethyl]-2,2,2-trifluoroethanamine is sourced from PubChem (CID 62987551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).