3-morpholin-4-ylpropanoate;2,2,2-trifluoroacetaldehyde

C9H13F3NO4- — CID 54081626

IUPAC3-morpholin-4-ylpropanoate;2,2,2-trifluoroacetaldehyde
SMILESO=C([O-])CCN1CCOCC1.O=CC(F)(F)F
InChIInChI=1S/C7H13NO3.C2HF3O/c9-7(10)1-2-8-3-5-11-6-4-8;3-2(4,5)1-6/h1-6H2,(H,9,10);1H/p-1
InChIKeyMNNLZFHDBNOEMM-UHFFFAOYSA-M
MW256.20 g/mol
LogP-0.79
Rot. Bonds3

About 3-morpholin-4-ylpropanoate;2,2,2-trifluoroacetaldehyde

3-morpholin-4-ylpropanoate;2,2,2-trifluoroacetaldehyde (PubChem CID 54081626) has the molecular formula C9H13F3NO4- and a molecular weight of 256.20 g/mol. Its IUPAC name is 3-morpholin-4-ylpropanoate;2,2,2-trifluoroacetaldehyde.

Molecular Properties

Compound Name3-morpholin-4-ylpropanoate;2,2,2-trifluoroacetaldehyde
PubChem CID54081626
Molecular FormulaC9H13F3NO4-
Molecular Weight256.20 g/mol
Exact Mass256.08
IUPAC Name3-morpholin-4-ylpropanoate;2,2,2-trifluoroacetaldehyde
SMILESO=C([O-])CCN1CCOCC1.O=CC(F)(F)F
InChIInChI=1S/C7H13NO3.C2HF3O/c9-7(10)1-2-8-3-5-11-6-4-8;3-2(4,5)1-6/h1-6H2,(H,9,10);1H/p-1
InChIKeyMNNLZFHDBNOEMM-UHFFFAOYSA-M
XLogP-0.79
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.20
LogP ≤ 5-0.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-Morpholin-4-ylethyl 2,2-difluoropropanoate
CID 58341558
2,2,3,3-Tetrafluoropropyl 3-morpholin-4-ylpropanoate
CID 58855425
2-Morpholin-4-ylethyl 2,2,3,3-tetrafluoropropanoate
CID 58855491
1,1,1,2,3,3,3-Heptafluoropropan-2-yl 3-morpholin-4-ylpropanoate
CID 58855506
2,2,3,3,4,4,4-Heptafluorobutyl 3-morpholin-4-ylpropanoate
CID 59012970
2,2,3,3,4,4,5,5,5-Nonafluoropentyl 3-morpholin-4-ylpropanoate
CID 59013001
1,1,1-Trifluoropropan-2-yl 3-morpholin-4-ylpropanoate
CID 59013017
2,2,3,3,3-Pentafluoropropyl 3-morpholin-4-ylpropanoate
CID 59855624
1,1,1,3,3,3-Hexafluoropropan-2-yl 3-morpholin-4-ylpropanoate
CID 59855625
2,2,2-Trifluoroethyl 3-morpholin-4-ylpropanoate
CID 59855626
2,2,3,3,4,4,5,5-Octafluoropentyl 3-morpholinopropionate
CID 59855627
2-Morpholin-4-ylethyl 2,2,3,3,3-pentafluoropropanoate
CID 59855628

Frequently Asked Questions

What is the IUPAC name of 3-morpholin-4-ylpropanoate;2,2,2-trifluoroacetaldehyde?
The IUPAC name of 3-morpholin-4-ylpropanoate;2,2,2-trifluoroacetaldehyde (CID 54081626) is 3-morpholin-4-ylpropanoate;2,2,2-trifluoroacetaldehyde.
What is the SMILES notation for 3-morpholin-4-ylpropanoate;2,2,2-trifluoroacetaldehyde?
The canonical SMILES for 3-morpholin-4-ylpropanoate;2,2,2-trifluoroacetaldehyde is O=C([O-])CCN1CCOCC1.O=CC(F)(F)F.
What is the InChIKey of 3-morpholin-4-ylpropanoate;2,2,2-trifluoroacetaldehyde?
The InChIKey is MNNLZFHDBNOEMM-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H13NO3.C2HF3O/c9-7(10)1-2-8-3-5-11-6-4-8;3-2(4,5)1-6/h1-6H2,(H,9,10);1H/p-1.
What are the key properties of 3-morpholin-4-ylpropanoate;2,2,2-trifluoroacetaldehyde?
3-morpholin-4-ylpropanoate;2,2,2-trifluoroacetaldehyde has a molecular weight of 256.20 g/mol, XLogP of -0.79, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-morpholin-4-ylpropanoate;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 54081626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).