N-(2,2,2-trifluoroethyl)thiomorpholine-3-carboxamide

C7H11F3N2OS — CID 82906699

IUPACN-(2,2,2-trifluoroethyl)thiomorpholine-3-carboxamide
SMILESO=C(NCC(F)(F)F)C1CSCCN1
InChIInChI=1S/C7H11F3N2OS/c8-7(9,10)4-12-6(13)5-3-14-2-1-11-5/h5,11H,1-4H2,(H,12,13)
InChIKeyOPAUWMRFYSTCRP-UHFFFAOYSA-N
MW228.24 g/mol
LogP0.37
Rot. Bonds2

About N-(2,2,2-trifluoroethyl)thiomorpholine-3-carboxamide

N-(2,2,2-trifluoroethyl)thiomorpholine-3-carboxamide (PubChem CID 82906699) has the molecular formula C7H11F3N2OS and a molecular weight of 228.24 g/mol. Its IUPAC name is N-(2,2,2-trifluoroethyl)thiomorpholine-3-carboxamide.

Molecular Properties

Compound NameN-(2,2,2-trifluoroethyl)thiomorpholine-3-carboxamide
PubChem CID82906699
Molecular FormulaC7H11F3N2OS
Molecular Weight228.24 g/mol
Exact Mass228.05
IUPAC NameN-(2,2,2-trifluoroethyl)thiomorpholine-3-carboxamide
SMILESO=C(NCC(F)(F)F)C1CSCCN1
InChIInChI=1S/C7H11F3N2OS/c8-7(9,10)4-12-6(13)5-3-14-2-1-11-5/h5,11H,1-4H2,(H,12,13)
InChIKeyOPAUWMRFYSTCRP-UHFFFAOYSA-N
XLogP0.37
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.24
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(2,2,2-trifluoroethyl)thiomorpholine-3-carboxamide?
The IUPAC name of N-(2,2,2-trifluoroethyl)thiomorpholine-3-carboxamide (CID 82906699) is N-(2,2,2-trifluoroethyl)thiomorpholine-3-carboxamide.
What is the SMILES notation for N-(2,2,2-trifluoroethyl)thiomorpholine-3-carboxamide?
The canonical SMILES for N-(2,2,2-trifluoroethyl)thiomorpholine-3-carboxamide is O=C(NCC(F)(F)F)C1CSCCN1.
What is the InChIKey of N-(2,2,2-trifluoroethyl)thiomorpholine-3-carboxamide?
The InChIKey is OPAUWMRFYSTCRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F3N2OS/c8-7(9,10)4-12-6(13)5-3-14-2-1-11-5/h5,11H,1-4H2,(H,12,13).
What are the key properties of N-(2,2,2-trifluoroethyl)thiomorpholine-3-carboxamide?
N-(2,2,2-trifluoroethyl)thiomorpholine-3-carboxamide has a molecular weight of 228.24 g/mol, XLogP of 0.37, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2,2-trifluoroethyl)thiomorpholine-3-carboxamide is sourced from PubChem (CID 82906699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).