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

C16H14F5NO5 — CID 168635304

IUPACdimethyl 3-[2-(1,1,2,2,2-pentafluoroethyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccccc2C(F)(F)C(F)(F)F)COC1
InChIInChI=1S/C16H14F5NO5/c1-25-13(23)9-7-27-8-22(12(9)14(24)26-2)11-6-4-3-5-10(11)15(17,18)16(19,20)21/h3-6H,7-8H2,1-2H3
InChIKeyYROOUBVOCQKFBK-UHFFFAOYSA-N
MW395.28 g/mol
LogP2.73
Rot. Bonds4

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

dimethyl 3-[2-(1,1,2,2,2-pentafluoroethyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (PubChem CID 168635304) has the molecular formula C16H14F5NO5 and a molecular weight of 395.28 g/mol. Its IUPAC name is dimethyl 3-[2-(1,1,2,2,2-pentafluoroethyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-[2-(1,1,2,2,2-pentafluoroethyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
PubChem CID168635304
Molecular FormulaC16H14F5NO5
Molecular Weight395.28 g/mol
Exact Mass395.08
IUPAC Namedimethyl 3-[2-(1,1,2,2,2-pentafluoroethyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccccc2C(F)(F)C(F)(F)F)COC1
InChIInChI=1S/C16H14F5NO5/c1-25-13(23)9-7-27-8-22(12(9)14(24)26-2)11-6-4-3-5-10(11)15(17,18)16(19,20)21/h3-6H,7-8H2,1-2H3
InChIKeyYROOUBVOCQKFBK-UHFFFAOYSA-N
XLogP2.73
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.28
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 3-[2-(trifluoromethoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168636240
2-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]benzoic acid
CID 168601308
dimethyl 3-[2-(methylcarbamoyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635834
dimethyl 3-(2-pentan-3-yloxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168634873
dimethyl 3-(2-nitrophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168601106
dimethyl 3-(2-propanoylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168632752
dimethyl 3-[2-(piperidine-1-carbonyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168634526
dimethyl 3-[2-(methoxymethoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168632531
dimethyl 3-(2-piperidin-1-ylsulfonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168633167
dimethyl 3-[2-(2-hydroxyethoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168634534
dimethyl 3-[2-(4-benzoylpiperazine-1-carbonyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168633710
dimethyl 3-[4-(trifluoromethyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168631943

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-[2-(1,1,2,2,2-pentafluoroethyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-[2-(1,1,2,2,2-pentafluoroethyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (CID 168635304) is dimethyl 3-[2-(1,1,2,2,2-pentafluoroethyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-[2-(1,1,2,2,2-pentafluoroethyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-[2-(1,1,2,2,2-pentafluoroethyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccccc2C(F)(F)C(F)(F)F)COC1.
What is the InChIKey of dimethyl 3-[2-(1,1,2,2,2-pentafluoroethyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The InChIKey is YROOUBVOCQKFBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F5NO5/c1-25-13(23)9-7-27-8-22(12(9)14(24)26-2)11-6-4-3-5-10(11)15(17,18)16(19,20)21/h3-6H,7-8H2,1-2H3.
What are the key properties of dimethyl 3-[2-(1,1,2,2,2-pentafluoroethyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
dimethyl 3-[2-(1,1,2,2,2-pentafluoroethyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate has a molecular weight of 395.28 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-[2-(1,1,2,2,2-pentafluoroethyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is sourced from PubChem (CID 168635304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).