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

C6H7F2NO3 — CID 90389348

IUPACmethyl 2-(difluoromethyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
SMILESCOC(=O)C1COC(C(F)F)=N1
InChIInChI=1S/C6H7F2NO3/c1-11-6(10)3-2-12-5(9-3)4(7)8/h3-4H,2H2,1H3
InChIKeyLPVPEVZZSWIWCJ-UHFFFAOYSA-N
MW179.12 g/mol
LogP0.22
Rot. Bonds2

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

methyl 2-(difluoromethyl)-4,5-dihydro-1,3-oxazole-4-carboxylate (PubChem CID 90389348) has the molecular formula C6H7F2NO3 and a molecular weight of 179.12 g/mol. Its IUPAC name is methyl 2-(difluoromethyl)-4,5-dihydro-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-(difluoromethyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
PubChem CID90389348
Molecular FormulaC6H7F2NO3
Molecular Weight179.12 g/mol
Exact Mass179.04
IUPAC Namemethyl 2-(difluoromethyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
SMILESCOC(=O)C1COC(C(F)F)=N1
InChIInChI=1S/C6H7F2NO3/c1-11-6(10)3-2-12-5(9-3)4(7)8/h3-4H,2H2,1H3
InChIKeyLPVPEVZZSWIWCJ-UHFFFAOYSA-N
XLogP0.22
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.12
LogP ≤ 50.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(difluoromethyl)-4,5-dihydro-1,3-oxazole-4-carboxylate?
The IUPAC name of methyl 2-(difluoromethyl)-4,5-dihydro-1,3-oxazole-4-carboxylate (CID 90389348) is methyl 2-(difluoromethyl)-4,5-dihydro-1,3-oxazole-4-carboxylate.
What is the SMILES notation for methyl 2-(difluoromethyl)-4,5-dihydro-1,3-oxazole-4-carboxylate?
The canonical SMILES for methyl 2-(difluoromethyl)-4,5-dihydro-1,3-oxazole-4-carboxylate is COC(=O)C1COC(C(F)F)=N1.
What is the InChIKey of methyl 2-(difluoromethyl)-4,5-dihydro-1,3-oxazole-4-carboxylate?
The InChIKey is LPVPEVZZSWIWCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7F2NO3/c1-11-6(10)3-2-12-5(9-3)4(7)8/h3-4H,2H2,1H3.
What are the key properties of methyl 2-(difluoromethyl)-4,5-dihydro-1,3-oxazole-4-carboxylate?
methyl 2-(difluoromethyl)-4,5-dihydro-1,3-oxazole-4-carboxylate has a molecular weight of 179.12 g/mol, XLogP of 0.22, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(difluoromethyl)-4,5-dihydro-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 90389348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).