dimethyl 3-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate

C17H15F6NO6 — CID 168632584

IUPACdimethyl 3-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccccc2C(O)(C(F)(F)F)C(F)(F)F)COC1
InChIInChI=1S/C17H15F6NO6/c1-28-13(25)9-7-30-8-24(12(9)14(26)29-2)11-6-4-3-5-10(11)15(27,16(18,19)20)17(21,22)23/h3-6,27H,7-8H2,1-2H3
InChIKeyOTWHMQJTFDDHEL-UHFFFAOYSA-N
MW443.30 g/mol
LogP2.39
Rot. Bonds4

About dimethyl 3-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate

dimethyl 3-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (PubChem CID 168632584) has the molecular formula C17H15F6NO6 and a molecular weight of 443.30 g/mol. Its IUPAC name is dimethyl 3-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
PubChem CID168632584
Molecular FormulaC17H15F6NO6
Molecular Weight443.30 g/mol
Exact Mass443.08
IUPAC Namedimethyl 3-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccccc2C(O)(C(F)(F)F)C(F)(F)F)COC1
InChIInChI=1S/C17H15F6NO6/c1-28-13(25)9-7-30-8-24(12(9)14(26)29-2)11-6-4-3-5-10(11)15(27,16(18,19)20)17(21,22)23/h3-6,27H,7-8H2,1-2H3
InChIKeyOTWHMQJTFDDHEL-UHFFFAOYSA-N
XLogP2.39
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.30
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of dimethyl 3-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (CID 168632584) is dimethyl 3-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccccc2C(O)(C(F)(F)F)C(F)(F)F)COC1.
What is the InChIKey of dimethyl 3-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The InChIKey is OTWHMQJTFDDHEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F6NO6/c1-28-13(25)9-7-30-8-24(12(9)14(26)29-2)11-6-4-3-5-10(11)15(27,16(18,19)20)17(21,22)23/h3-6,27H,7-8H2,1-2H3.
What are the key properties of dimethyl 3-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
dimethyl 3-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate has a molecular weight of 443.30 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is sourced from PubChem (CID 168632584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).