3,3,3-trifluoro-2-[(2-thiomorpholin-4-ylethylamino)methyl]propanoic acid

C10H17F3N2O2S — CID 106325978

IUPAC3,3,3-trifluoro-2-[(2-thiomorpholin-4-ylethylamino)methyl]propanoic acid
SMILESO=C(O)C(CNCCN1CCSCC1)C(F)(F)F
InChIInChI=1S/C10H17F3N2O2S/c11-10(12,13)8(9(16)17)7-14-1-2-15-3-5-18-6-4-15/h8,14H,1-7H2,(H,16,17)
InChIKeyIAQBETWYGAXJGA-UHFFFAOYSA-N
MW286.32 g/mol
LogP0.89
Rot. Bonds6

About 3,3,3-trifluoro-2-[(2-thiomorpholin-4-ylethylamino)methyl]propanoic acid

3,3,3-trifluoro-2-[(2-thiomorpholin-4-ylethylamino)methyl]propanoic acid (PubChem CID 106325978) has the molecular formula C10H17F3N2O2S and a molecular weight of 286.32 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[(2-thiomorpholin-4-ylethylamino)methyl]propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[(2-thiomorpholin-4-ylethylamino)methyl]propanoic acid
PubChem CID106325978
Molecular FormulaC10H17F3N2O2S
Molecular Weight286.32 g/mol
Exact Mass286.10
IUPAC Name3,3,3-trifluoro-2-[(2-thiomorpholin-4-ylethylamino)methyl]propanoic acid
SMILESO=C(O)C(CNCCN1CCSCC1)C(F)(F)F
InChIInChI=1S/C10H17F3N2O2S/c11-10(12,13)8(9(16)17)7-14-1-2-15-3-5-18-6-4-15/h8,14H,1-7H2,(H,16,17)
InChIKeyIAQBETWYGAXJGA-UHFFFAOYSA-N
XLogP0.89
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.32
LogP ≤ 50.89
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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Related Compounds

3,3,3-trifluoro-2-[(2-hydroxyethylamino)methyl]propanoic acid
CID 103238257
N-methyl-2-(2-thiomorpholin-4-ylethylamino)acetamide
CID 106325242
3-(2-thiomorpholin-4-ylethylamino)propane-1,2-diol
CID 106325271
2,2,3,3,3-pentafluoro-N-(2-thiomorpholin-4-ylethyl)propanamide
CID 114174018
2-methyl-3-(2-thiomorpholin-4-ylethylcarbamoylamino)propanoic acid
CID 114173902
3-(2-thiomorpholin-4-ylethylamino)propanamide
CID 106325237
N-cyclopropyl-2-(2-thiomorpholin-4-ylethylamino)acetamide
CID 106325201
4-(2-thiomorpholin-4-ylethylamino)benzoic acid
CID 106325856
2-hydroxy-4-(2-thiomorpholin-4-ylethylcarbamoylamino)butanoic acid
CID 114173920
N-propan-2-yl-3-(2-thiomorpholin-4-ylethylamino)propanamide
CID 106325729
2-(2-thiomorpholin-4-ylethylamino)-N-(2,2,2-trifluoroethyl)propanamide
CID 106325255
2-methyl-3-(2-thiomorpholin-4-ylethylcarbamoylamino)butanoic acid
CID 114173928

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[(2-thiomorpholin-4-ylethylamino)methyl]propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-[(2-thiomorpholin-4-ylethylamino)methyl]propanoic acid (CID 106325978) is 3,3,3-trifluoro-2-[(2-thiomorpholin-4-ylethylamino)methyl]propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-[(2-thiomorpholin-4-ylethylamino)methyl]propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-[(2-thiomorpholin-4-ylethylamino)methyl]propanoic acid is O=C(O)C(CNCCN1CCSCC1)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[(2-thiomorpholin-4-ylethylamino)methyl]propanoic acid?
The InChIKey is IAQBETWYGAXJGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F3N2O2S/c11-10(12,13)8(9(16)17)7-14-1-2-15-3-5-18-6-4-15/h8,14H,1-7H2,(H,16,17).
What are the key properties of 3,3,3-trifluoro-2-[(2-thiomorpholin-4-ylethylamino)methyl]propanoic acid?
3,3,3-trifluoro-2-[(2-thiomorpholin-4-ylethylamino)methyl]propanoic acid has a molecular weight of 286.32 g/mol, XLogP of 0.89, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[(2-thiomorpholin-4-ylethylamino)methyl]propanoic acid is sourced from PubChem (CID 106325978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).