methyl 2,2,5,5-tetrakis(trifluoromethyl)-1,3-oxazolidine-4-carboxylate

C9H5F12NO3 — CID 12035030

IUPACmethyl 2,2,5,5-tetrakis(trifluoromethyl)-1,3-oxazolidine-4-carboxylate
SMILESCOC(=O)C1NC(C(F)(F)F)(C(F)(F)F)OC1(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H5F12NO3/c1-24-3(23)2-4(6(10,11)12,7(13,14)15)25-5(22-2,8(16,17)18)9(19,20)21/h2,22H,1H3
InChIKeyTXHOOCQARZMXGQ-UHFFFAOYSA-N
MW403.12 g/mol
LogP2.83
Rot. Bonds1

About methyl 2,2,5,5-tetrakis(trifluoromethyl)-1,3-oxazolidine-4-carboxylate

methyl 2,2,5,5-tetrakis(trifluoromethyl)-1,3-oxazolidine-4-carboxylate (PubChem CID 12035030) has the molecular formula C9H5F12NO3 and a molecular weight of 403.12 g/mol. Its IUPAC name is methyl 2,2,5,5-tetrakis(trifluoromethyl)-1,3-oxazolidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2,2,5,5-tetrakis(trifluoromethyl)-1,3-oxazolidine-4-carboxylate
PubChem CID12035030
Molecular FormulaC9H5F12NO3
Molecular Weight403.12 g/mol
Exact Mass403.01
IUPAC Namemethyl 2,2,5,5-tetrakis(trifluoromethyl)-1,3-oxazolidine-4-carboxylate
SMILESCOC(=O)C1NC(C(F)(F)F)(C(F)(F)F)OC1(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H5F12NO3/c1-24-3(23)2-4(6(10,11)12,7(13,14)15)25-5(22-2,8(16,17)18)9(19,20)21/h2,22H,1H3
InChIKeyTXHOOCQARZMXGQ-UHFFFAOYSA-N
XLogP2.83
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.12
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2,2,5,5-tetrakis(trifluoromethyl)-1,3-oxazolidine-4-carboxylate?
The IUPAC name of methyl 2,2,5,5-tetrakis(trifluoromethyl)-1,3-oxazolidine-4-carboxylate (CID 12035030) is methyl 2,2,5,5-tetrakis(trifluoromethyl)-1,3-oxazolidine-4-carboxylate.
What is the SMILES notation for methyl 2,2,5,5-tetrakis(trifluoromethyl)-1,3-oxazolidine-4-carboxylate?
The canonical SMILES for methyl 2,2,5,5-tetrakis(trifluoromethyl)-1,3-oxazolidine-4-carboxylate is COC(=O)C1NC(C(F)(F)F)(C(F)(F)F)OC1(C(F)(F)F)C(F)(F)F.
What is the InChIKey of methyl 2,2,5,5-tetrakis(trifluoromethyl)-1,3-oxazolidine-4-carboxylate?
The InChIKey is TXHOOCQARZMXGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F12NO3/c1-24-3(23)2-4(6(10,11)12,7(13,14)15)25-5(22-2,8(16,17)18)9(19,20)21/h2,22H,1H3.
What are the key properties of methyl 2,2,5,5-tetrakis(trifluoromethyl)-1,3-oxazolidine-4-carboxylate?
methyl 2,2,5,5-tetrakis(trifluoromethyl)-1,3-oxazolidine-4-carboxylate has a molecular weight of 403.12 g/mol, XLogP of 2.83, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2,5,5-tetrakis(trifluoromethyl)-1,3-oxazolidine-4-carboxylate is sourced from PubChem (CID 12035030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).