morpholin-4-ium;3,3,3-trifluoro-2,2-dimethylpropanoate

C9H16F3NO3 — CID 155933085

IUPACmorpholin-4-ium;3,3,3-trifluoro-2,2-dimethylpropanoate
SMILESC1COCC[NH2+]1.CC(C)(C(=O)[O-])C(F)(F)F
InChIInChI=1S/C5H7F3O2.C4H9NO/c1-4(2,3(9)10)5(6,7)8;1-3-6-4-2-5-1/h1-2H3,(H,9,10);5H,1-4H2
InChIKeyYJNMKPVDKDUPKW-UHFFFAOYSA-N
MW243.22 g/mol
LogP-1.10
Rot. Bonds1

About morpholin-4-ium;3,3,3-trifluoro-2,2-dimethylpropanoate

morpholin-4-ium;3,3,3-trifluoro-2,2-dimethylpropanoate (PubChem CID 155933085) has the molecular formula C9H16F3NO3 and a molecular weight of 243.22 g/mol. Its IUPAC name is morpholin-4-ium;3,3,3-trifluoro-2,2-dimethylpropanoate.

Molecular Properties

Compound Namemorpholin-4-ium;3,3,3-trifluoro-2,2-dimethylpropanoate
PubChem CID155933085
Molecular FormulaC9H16F3NO3
Molecular Weight243.22 g/mol
Exact Mass243.11
IUPAC Namemorpholin-4-ium;3,3,3-trifluoro-2,2-dimethylpropanoate
SMILESC1COCC[NH2+]1.CC(C)(C(=O)[O-])C(F)(F)F
InChIInChI=1S/C5H7F3O2.C4H9NO/c1-4(2,3(9)10)5(6,7)8;1-3-6-4-2-5-1/h1-2H3,(H,9,10);5H,1-4H2
InChIKeyYJNMKPVDKDUPKW-UHFFFAOYSA-N
XLogP-1.10
TPSA65.97 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.22
LogP ≤ 5-1.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of morpholin-4-ium;3,3,3-trifluoro-2,2-dimethylpropanoate?
The IUPAC name of morpholin-4-ium;3,3,3-trifluoro-2,2-dimethylpropanoate (CID 155933085) is morpholin-4-ium;3,3,3-trifluoro-2,2-dimethylpropanoate.
What is the SMILES notation for morpholin-4-ium;3,3,3-trifluoro-2,2-dimethylpropanoate?
The canonical SMILES for morpholin-4-ium;3,3,3-trifluoro-2,2-dimethylpropanoate is C1COCC[NH2+]1.CC(C)(C(=O)[O-])C(F)(F)F.
What is the InChIKey of morpholin-4-ium;3,3,3-trifluoro-2,2-dimethylpropanoate?
The InChIKey is YJNMKPVDKDUPKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7F3O2.C4H9NO/c1-4(2,3(9)10)5(6,7)8;1-3-6-4-2-5-1/h1-2H3,(H,9,10);5H,1-4H2.
What are the key properties of morpholin-4-ium;3,3,3-trifluoro-2,2-dimethylpropanoate?
morpholin-4-ium;3,3,3-trifluoro-2,2-dimethylpropanoate has a molecular weight of 243.22 g/mol, XLogP of -1.10, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for morpholin-4-ium;3,3,3-trifluoro-2,2-dimethylpropanoate is sourced from PubChem (CID 155933085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).