2,2-dimethyl-N-[3-(2,2,2-trifluoroethoxy)propyl]thiomorpholine-4-carboxamide

C12H21F3N2O2S — CID 71923221

IUPAC2,2-dimethyl-N-[3-(2,2,2-trifluoroethoxy)propyl]thiomorpholine-4-carboxamide
SMILESCC1(C)CN(C(=O)NCCCOCC(F)(F)F)CCS1
InChIInChI=1S/C12H21F3N2O2S/c1-11(2)8-17(5-7-20-11)10(18)16-4-3-6-19-9-12(13,14)15/h3-9H2,1-2H3,(H,16,18)
InChIKeyADMFYMOGLWOVDS-UHFFFAOYSA-N
MW314.37 g/mol
LogP2.49
Rot. Bonds5

About 2,2-dimethyl-N-[3-(2,2,2-trifluoroethoxy)propyl]thiomorpholine-4-carboxamide

2,2-dimethyl-N-[3-(2,2,2-trifluoroethoxy)propyl]thiomorpholine-4-carboxamide (PubChem CID 71923221) has the molecular formula C12H21F3N2O2S and a molecular weight of 314.37 g/mol. Its IUPAC name is 2,2-dimethyl-N-[3-(2,2,2-trifluoroethoxy)propyl]thiomorpholine-4-carboxamide.

Molecular Properties

Compound Name2,2-dimethyl-N-[3-(2,2,2-trifluoroethoxy)propyl]thiomorpholine-4-carboxamide
PubChem CID71923221
Molecular FormulaC12H21F3N2O2S
Molecular Weight314.37 g/mol
Exact Mass314.13
IUPAC Name2,2-dimethyl-N-[3-(2,2,2-trifluoroethoxy)propyl]thiomorpholine-4-carboxamide
SMILESCC1(C)CN(C(=O)NCCCOCC(F)(F)F)CCS1
InChIInChI=1S/C12H21F3N2O2S/c1-11(2)8-17(5-7-20-11)10(18)16-4-3-6-19-9-12(13,14)15/h3-9H2,1-2H3,(H,16,18)
InChIKeyADMFYMOGLWOVDS-UHFFFAOYSA-N
XLogP2.49
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.37
LogP ≤ 52.49
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 2,2-dimethyl-N-[3-(2,2,2-trifluoroethoxy)propyl]thiomorpholine-4-carboxamide?
The IUPAC name of 2,2-dimethyl-N-[3-(2,2,2-trifluoroethoxy)propyl]thiomorpholine-4-carboxamide (CID 71923221) is 2,2-dimethyl-N-[3-(2,2,2-trifluoroethoxy)propyl]thiomorpholine-4-carboxamide.
What is the SMILES notation for 2,2-dimethyl-N-[3-(2,2,2-trifluoroethoxy)propyl]thiomorpholine-4-carboxamide?
The canonical SMILES for 2,2-dimethyl-N-[3-(2,2,2-trifluoroethoxy)propyl]thiomorpholine-4-carboxamide is CC1(C)CN(C(=O)NCCCOCC(F)(F)F)CCS1.
What is the InChIKey of 2,2-dimethyl-N-[3-(2,2,2-trifluoroethoxy)propyl]thiomorpholine-4-carboxamide?
The InChIKey is ADMFYMOGLWOVDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3N2O2S/c1-11(2)8-17(5-7-20-11)10(18)16-4-3-6-19-9-12(13,14)15/h3-9H2,1-2H3,(H,16,18).
What are the key properties of 2,2-dimethyl-N-[3-(2,2,2-trifluoroethoxy)propyl]thiomorpholine-4-carboxamide?
2,2-dimethyl-N-[3-(2,2,2-trifluoroethoxy)propyl]thiomorpholine-4-carboxamide has a molecular weight of 314.37 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-[3-(2,2,2-trifluoroethoxy)propyl]thiomorpholine-4-carboxamide is sourced from PubChem (CID 71923221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).