2-[2-(trifluoromethyl)phenyl]thiomorpholine-4-carboxamide

C12H13F3N2OS — CID 134584475

IUPAC2-[2-(trifluoromethyl)phenyl]thiomorpholine-4-carboxamide
SMILESNC(=O)N1CCSC(c2ccccc2C(F)(F)F)C1
InChIInChI=1S/C12H13F3N2OS/c13-12(14,15)9-4-2-1-3-8(9)10-7-17(11(16)18)5-6-19-10/h1-4,10H,5-7H2,(H2,16,18)
InChIKeyQJXNQPSGZUJMCK-UHFFFAOYSA-N
MW290.31 g/mol
LogP2.87
Rot. Bonds1

About 2-[2-(trifluoromethyl)phenyl]thiomorpholine-4-carboxamide

2-[2-(trifluoromethyl)phenyl]thiomorpholine-4-carboxamide (PubChem CID 134584475) has the molecular formula C12H13F3N2OS and a molecular weight of 290.31 g/mol. Its IUPAC name is 2-[2-(trifluoromethyl)phenyl]thiomorpholine-4-carboxamide.

Molecular Properties

Compound Name2-[2-(trifluoromethyl)phenyl]thiomorpholine-4-carboxamide
PubChem CID134584475
Molecular FormulaC12H13F3N2OS
Molecular Weight290.31 g/mol
Exact Mass290.07
IUPAC Name2-[2-(trifluoromethyl)phenyl]thiomorpholine-4-carboxamide
SMILESNC(=O)N1CCSC(c2ccccc2C(F)(F)F)C1
InChIInChI=1S/C12H13F3N2OS/c13-12(14,15)9-4-2-1-3-8(9)10-7-17(11(16)18)5-6-19-10/h1-4,10H,5-7H2,(H2,16,18)
InChIKeyQJXNQPSGZUJMCK-UHFFFAOYSA-N
XLogP2.87
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.31
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(trifluoromethyl)phenyl]thiomorpholine-4-carboxamide?
The IUPAC name of 2-[2-(trifluoromethyl)phenyl]thiomorpholine-4-carboxamide (CID 134584475) is 2-[2-(trifluoromethyl)phenyl]thiomorpholine-4-carboxamide.
What is the SMILES notation for 2-[2-(trifluoromethyl)phenyl]thiomorpholine-4-carboxamide?
The canonical SMILES for 2-[2-(trifluoromethyl)phenyl]thiomorpholine-4-carboxamide is NC(=O)N1CCSC(c2ccccc2C(F)(F)F)C1.
What is the InChIKey of 2-[2-(trifluoromethyl)phenyl]thiomorpholine-4-carboxamide?
The InChIKey is QJXNQPSGZUJMCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2OS/c13-12(14,15)9-4-2-1-3-8(9)10-7-17(11(16)18)5-6-19-10/h1-4,10H,5-7H2,(H2,16,18).
What are the key properties of 2-[2-(trifluoromethyl)phenyl]thiomorpholine-4-carboxamide?
2-[2-(trifluoromethyl)phenyl]thiomorpholine-4-carboxamide has a molecular weight of 290.31 g/mol, XLogP of 2.87, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(trifluoromethyl)phenyl]thiomorpholine-4-carboxamide is sourced from PubChem (CID 134584475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).