N-[2-methyl-3-(2,2,2-trifluoroethoxy)phenyl]thiomorpholine-4-carboxamide

C14H17F3N2O2S — CID 56824439

IUPACN-[2-methyl-3-(2,2,2-trifluoroethoxy)phenyl]thiomorpholine-4-carboxamide
SMILESCc1c(NC(=O)N2CCSCC2)cccc1OCC(F)(F)F
InChIInChI=1S/C14H17F3N2O2S/c1-10-11(18-13(20)19-5-7-22-8-6-19)3-2-4-12(10)21-9-14(15,16)17/h2-4H,5-9H2,1H3,(H,18,20)
InChIKeyVTFQHALNTUXWMR-UHFFFAOYSA-N
MW334.36 g/mol
LogP3.52
Rot. Bonds3

About N-[2-methyl-3-(2,2,2-trifluoroethoxy)phenyl]thiomorpholine-4-carboxamide

N-[2-methyl-3-(2,2,2-trifluoroethoxy)phenyl]thiomorpholine-4-carboxamide (PubChem CID 56824439) has the molecular formula C14H17F3N2O2S and a molecular weight of 334.36 g/mol. Its IUPAC name is N-[2-methyl-3-(2,2,2-trifluoroethoxy)phenyl]thiomorpholine-4-carboxamide.

Molecular Properties

Compound NameN-[2-methyl-3-(2,2,2-trifluoroethoxy)phenyl]thiomorpholine-4-carboxamide
PubChem CID56824439
Molecular FormulaC14H17F3N2O2S
Molecular Weight334.36 g/mol
Exact Mass334.10
IUPAC NameN-[2-methyl-3-(2,2,2-trifluoroethoxy)phenyl]thiomorpholine-4-carboxamide
SMILESCc1c(NC(=O)N2CCSCC2)cccc1OCC(F)(F)F
InChIInChI=1S/C14H17F3N2O2S/c1-10-11(18-13(20)19-5-7-22-8-6-19)3-2-4-12(10)21-9-14(15,16)17/h2-4H,5-9H2,1H3,(H,18,20)
InChIKeyVTFQHALNTUXWMR-UHFFFAOYSA-N
XLogP3.52
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.36
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-3-(2,2,2-trifluoroethoxy)phenyl]thiomorpholine-4-carboxamide?
The IUPAC name of N-[2-methyl-3-(2,2,2-trifluoroethoxy)phenyl]thiomorpholine-4-carboxamide (CID 56824439) is N-[2-methyl-3-(2,2,2-trifluoroethoxy)phenyl]thiomorpholine-4-carboxamide.
What is the SMILES notation for N-[2-methyl-3-(2,2,2-trifluoroethoxy)phenyl]thiomorpholine-4-carboxamide?
The canonical SMILES for N-[2-methyl-3-(2,2,2-trifluoroethoxy)phenyl]thiomorpholine-4-carboxamide is Cc1c(NC(=O)N2CCSCC2)cccc1OCC(F)(F)F.
What is the InChIKey of N-[2-methyl-3-(2,2,2-trifluoroethoxy)phenyl]thiomorpholine-4-carboxamide?
The InChIKey is VTFQHALNTUXWMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N2O2S/c1-10-11(18-13(20)19-5-7-22-8-6-19)3-2-4-12(10)21-9-14(15,16)17/h2-4H,5-9H2,1H3,(H,18,20).
What are the key properties of N-[2-methyl-3-(2,2,2-trifluoroethoxy)phenyl]thiomorpholine-4-carboxamide?
N-[2-methyl-3-(2,2,2-trifluoroethoxy)phenyl]thiomorpholine-4-carboxamide has a molecular weight of 334.36 g/mol, XLogP of 3.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-3-(2,2,2-trifluoroethoxy)phenyl]thiomorpholine-4-carboxamide is sourced from PubChem (CID 56824439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).