methyl 2-(5,5-difluorohexyl)-1,3-oxazole-4-carboxylate

C11H15F2NO3 — CID 67128576

IUPACmethyl 2-(5,5-difluorohexyl)-1,3-oxazole-4-carboxylate
SMILESCOC(=O)c1coc(CCCCC(C)(F)F)n1
InChIInChI=1S/C11H15F2NO3/c1-11(12,13)6-4-3-5-9-14-8(7-17-9)10(15)16-2/h7H,3-6H2,1-2H3
InChIKeyRNQAMOHONUVRPH-UHFFFAOYSA-N
MW247.24 g/mol
LogP2.83
Rot. Bonds6

About methyl 2-(5,5-difluorohexyl)-1,3-oxazole-4-carboxylate

methyl 2-(5,5-difluorohexyl)-1,3-oxazole-4-carboxylate (PubChem CID 67128576) has the molecular formula C11H15F2NO3 and a molecular weight of 247.24 g/mol. Its IUPAC name is methyl 2-(5,5-difluorohexyl)-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-(5,5-difluorohexyl)-1,3-oxazole-4-carboxylate
PubChem CID67128576
Molecular FormulaC11H15F2NO3
Molecular Weight247.24 g/mol
Exact Mass247.10
IUPAC Namemethyl 2-(5,5-difluorohexyl)-1,3-oxazole-4-carboxylate
SMILESCOC(=O)c1coc(CCCCC(C)(F)F)n1
InChIInChI=1S/C11H15F2NO3/c1-11(12,13)6-4-3-5-9-14-8(7-17-9)10(15)16-2/h7H,3-6H2,1-2H3
InChIKeyRNQAMOHONUVRPH-UHFFFAOYSA-N
XLogP2.83
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.24
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(5,5-difluorohexyl)-1,3-oxazole-4-carboxylate?
The IUPAC name of methyl 2-(5,5-difluorohexyl)-1,3-oxazole-4-carboxylate (CID 67128576) is methyl 2-(5,5-difluorohexyl)-1,3-oxazole-4-carboxylate.
What is the SMILES notation for methyl 2-(5,5-difluorohexyl)-1,3-oxazole-4-carboxylate?
The canonical SMILES for methyl 2-(5,5-difluorohexyl)-1,3-oxazole-4-carboxylate is COC(=O)c1coc(CCCCC(C)(F)F)n1.
What is the InChIKey of methyl 2-(5,5-difluorohexyl)-1,3-oxazole-4-carboxylate?
The InChIKey is RNQAMOHONUVRPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F2NO3/c1-11(12,13)6-4-3-5-9-14-8(7-17-9)10(15)16-2/h7H,3-6H2,1-2H3.
What are the key properties of methyl 2-(5,5-difluorohexyl)-1,3-oxazole-4-carboxylate?
methyl 2-(5,5-difluorohexyl)-1,3-oxazole-4-carboxylate has a molecular weight of 247.24 g/mol, XLogP of 2.83, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(5,5-difluorohexyl)-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 67128576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).