N-[2-(trifluoromethylsulfanyl)ethyl]morpholine-2-carboxamide

C8H13F3N2O2S — CID 103809187

IUPACN-[2-(trifluoromethylsulfanyl)ethyl]morpholine-2-carboxamide
SMILESO=C(NCCSC(F)(F)F)C1CNCCO1
InChIInChI=1S/C8H13F3N2O2S/c9-8(10,11)16-4-2-13-7(14)6-5-12-1-3-15-6/h6,12H,1-5H2,(H,13,14)
InChIKeyMRJXCMATTVKWPP-UHFFFAOYSA-N
MW258.26 g/mol
LogP0.34
Rot. Bonds4

About N-[2-(trifluoromethylsulfanyl)ethyl]morpholine-2-carboxamide

N-[2-(trifluoromethylsulfanyl)ethyl]morpholine-2-carboxamide (PubChem CID 103809187) has the molecular formula C8H13F3N2O2S and a molecular weight of 258.26 g/mol. Its IUPAC name is N-[2-(trifluoromethylsulfanyl)ethyl]morpholine-2-carboxamide.

Molecular Properties

Compound NameN-[2-(trifluoromethylsulfanyl)ethyl]morpholine-2-carboxamide
PubChem CID103809187
Molecular FormulaC8H13F3N2O2S
Molecular Weight258.26 g/mol
Exact Mass258.06
IUPAC NameN-[2-(trifluoromethylsulfanyl)ethyl]morpholine-2-carboxamide
SMILESO=C(NCCSC(F)(F)F)C1CNCCO1
InChIInChI=1S/C8H13F3N2O2S/c9-8(10,11)16-4-2-13-7(14)6-5-12-1-3-15-6/h6,12H,1-5H2,(H,13,14)
InChIKeyMRJXCMATTVKWPP-UHFFFAOYSA-N
XLogP0.34
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.26
LogP ≤ 50.34
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-(trifluoromethylsulfanyl)ethyl]morpholine-2-carboxamide?
The IUPAC name of N-[2-(trifluoromethylsulfanyl)ethyl]morpholine-2-carboxamide (CID 103809187) is N-[2-(trifluoromethylsulfanyl)ethyl]morpholine-2-carboxamide.
What is the SMILES notation for N-[2-(trifluoromethylsulfanyl)ethyl]morpholine-2-carboxamide?
The canonical SMILES for N-[2-(trifluoromethylsulfanyl)ethyl]morpholine-2-carboxamide is O=C(NCCSC(F)(F)F)C1CNCCO1.
What is the InChIKey of N-[2-(trifluoromethylsulfanyl)ethyl]morpholine-2-carboxamide?
The InChIKey is MRJXCMATTVKWPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3N2O2S/c9-8(10,11)16-4-2-13-7(14)6-5-12-1-3-15-6/h6,12H,1-5H2,(H,13,14).
What are the key properties of N-[2-(trifluoromethylsulfanyl)ethyl]morpholine-2-carboxamide?
N-[2-(trifluoromethylsulfanyl)ethyl]morpholine-2-carboxamide has a molecular weight of 258.26 g/mol, XLogP of 0.34, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(trifluoromethylsulfanyl)ethyl]morpholine-2-carboxamide is sourced from PubChem (CID 103809187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).