N-[2-(2,2,2-trifluoroethoxy)ethyl]thiomorpholine-3-carboxamide

C9H15F3N2O2S — CID 82916411

IUPACN-[2-(2,2,2-trifluoroethoxy)ethyl]thiomorpholine-3-carboxamide
SMILESO=C(NCCOCC(F)(F)F)C1CSCCN1
InChIInChI=1S/C9H15F3N2O2S/c10-9(11,12)6-16-3-1-14-8(15)7-5-17-4-2-13-7/h7,13H,1-6H2,(H,14,15)
InChIKeyBHBHUVYZHKVZAB-UHFFFAOYSA-N
MW272.29 g/mol
LogP0.39
Rot. Bonds5

About N-[2-(2,2,2-trifluoroethoxy)ethyl]thiomorpholine-3-carboxamide

N-[2-(2,2,2-trifluoroethoxy)ethyl]thiomorpholine-3-carboxamide (PubChem CID 82916411) has the molecular formula C9H15F3N2O2S and a molecular weight of 272.29 g/mol. Its IUPAC name is N-[2-(2,2,2-trifluoroethoxy)ethyl]thiomorpholine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(2,2,2-trifluoroethoxy)ethyl]thiomorpholine-3-carboxamide
PubChem CID82916411
Molecular FormulaC9H15F3N2O2S
Molecular Weight272.29 g/mol
Exact Mass272.08
IUPAC NameN-[2-(2,2,2-trifluoroethoxy)ethyl]thiomorpholine-3-carboxamide
SMILESO=C(NCCOCC(F)(F)F)C1CSCCN1
InChIInChI=1S/C9H15F3N2O2S/c10-9(11,12)6-16-3-1-14-8(15)7-5-17-4-2-13-7/h7,13H,1-6H2,(H,14,15)
InChIKeyBHBHUVYZHKVZAB-UHFFFAOYSA-N
XLogP0.39
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.29
LogP ≤ 50.39
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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Frequently Asked Questions

What is the IUPAC name of N-[2-(2,2,2-trifluoroethoxy)ethyl]thiomorpholine-3-carboxamide?
The IUPAC name of N-[2-(2,2,2-trifluoroethoxy)ethyl]thiomorpholine-3-carboxamide (CID 82916411) is N-[2-(2,2,2-trifluoroethoxy)ethyl]thiomorpholine-3-carboxamide.
What is the SMILES notation for N-[2-(2,2,2-trifluoroethoxy)ethyl]thiomorpholine-3-carboxamide?
The canonical SMILES for N-[2-(2,2,2-trifluoroethoxy)ethyl]thiomorpholine-3-carboxamide is O=C(NCCOCC(F)(F)F)C1CSCCN1.
What is the InChIKey of N-[2-(2,2,2-trifluoroethoxy)ethyl]thiomorpholine-3-carboxamide?
The InChIKey is BHBHUVYZHKVZAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N2O2S/c10-9(11,12)6-16-3-1-14-8(15)7-5-17-4-2-13-7/h7,13H,1-6H2,(H,14,15).
What are the key properties of N-[2-(2,2,2-trifluoroethoxy)ethyl]thiomorpholine-3-carboxamide?
N-[2-(2,2,2-trifluoroethoxy)ethyl]thiomorpholine-3-carboxamide has a molecular weight of 272.29 g/mol, XLogP of 0.39, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,2,2-trifluoroethoxy)ethyl]thiomorpholine-3-carboxamide is sourced from PubChem (CID 82916411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).