4-[2-(2,2,2-trifluoroethoxy)acetyl]thiomorpholine-3-carboxylic acid

C9H12F3NO4S — CID 113227877

IUPAC4-[2-(2,2,2-trifluoroethoxy)acetyl]thiomorpholine-3-carboxylic acid
SMILESO=C(O)C1CSCCN1C(=O)COCC(F)(F)F
InChIInChI=1S/C9H12F3NO4S/c10-9(11,12)5-17-3-7(14)13-1-2-18-4-6(13)8(15)16/h6H,1-5H2,(H,15,16)
InChIKeyYDTIFXCZNFQSHT-UHFFFAOYSA-N
MW287.26 g/mol
LogP0.59
Rot. Bonds4

About 4-[2-(2,2,2-trifluoroethoxy)acetyl]thiomorpholine-3-carboxylic acid

4-[2-(2,2,2-trifluoroethoxy)acetyl]thiomorpholine-3-carboxylic acid (PubChem CID 113227877) has the molecular formula C9H12F3NO4S and a molecular weight of 287.26 g/mol. Its IUPAC name is 4-[2-(2,2,2-trifluoroethoxy)acetyl]thiomorpholine-3-carboxylic acid.

Molecular Properties

Compound Name4-[2-(2,2,2-trifluoroethoxy)acetyl]thiomorpholine-3-carboxylic acid
PubChem CID113227877
Molecular FormulaC9H12F3NO4S
Molecular Weight287.26 g/mol
Exact Mass287.04
IUPAC Name4-[2-(2,2,2-trifluoroethoxy)acetyl]thiomorpholine-3-carboxylic acid
SMILESO=C(O)C1CSCCN1C(=O)COCC(F)(F)F
InChIInChI=1S/C9H12F3NO4S/c10-9(11,12)5-17-3-7(14)13-1-2-18-4-6(13)8(15)16/h6H,1-5H2,(H,15,16)
InChIKeyYDTIFXCZNFQSHT-UHFFFAOYSA-N
XLogP0.59
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.26
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,2,2-trifluoroethoxy)acetyl]thiomorpholine-3-carboxylic acid?
The IUPAC name of 4-[2-(2,2,2-trifluoroethoxy)acetyl]thiomorpholine-3-carboxylic acid (CID 113227877) is 4-[2-(2,2,2-trifluoroethoxy)acetyl]thiomorpholine-3-carboxylic acid.
What is the SMILES notation for 4-[2-(2,2,2-trifluoroethoxy)acetyl]thiomorpholine-3-carboxylic acid?
The canonical SMILES for 4-[2-(2,2,2-trifluoroethoxy)acetyl]thiomorpholine-3-carboxylic acid is O=C(O)C1CSCCN1C(=O)COCC(F)(F)F.
What is the InChIKey of 4-[2-(2,2,2-trifluoroethoxy)acetyl]thiomorpholine-3-carboxylic acid?
The InChIKey is YDTIFXCZNFQSHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3NO4S/c10-9(11,12)5-17-3-7(14)13-1-2-18-4-6(13)8(15)16/h6H,1-5H2,(H,15,16).
What are the key properties of 4-[2-(2,2,2-trifluoroethoxy)acetyl]thiomorpholine-3-carboxylic acid?
4-[2-(2,2,2-trifluoroethoxy)acetyl]thiomorpholine-3-carboxylic acid has a molecular weight of 287.26 g/mol, XLogP of 0.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,2,2-trifluoroethoxy)acetyl]thiomorpholine-3-carboxylic acid is sourced from PubChem (CID 113227877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).