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

C7H7F2NO3 — CID 156770317

IUPACmethyl 4-(difluoromethyl)-5-methyl-1,2-oxazole-3-carboxylate
SMILESCOC(=O)c1noc(C)c1C(F)F
InChIInChI=1S/C7H7F2NO3/c1-3-4(6(8)9)5(10-13-3)7(11)12-2/h6H,1-2H3
InChIKeyZSSYTCQJKJZMPW-UHFFFAOYSA-N
MW191.13 g/mol
LogP1.71
Rot. Bonds2

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

methyl 4-(difluoromethyl)-5-methyl-1,2-oxazole-3-carboxylate (PubChem CID 156770317) has the molecular formula C7H7F2NO3 and a molecular weight of 191.13 g/mol. Its IUPAC name is methyl 4-(difluoromethyl)-5-methyl-1,2-oxazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(difluoromethyl)-5-methyl-1,2-oxazole-3-carboxylate
PubChem CID156770317
Molecular FormulaC7H7F2NO3
Molecular Weight191.13 g/mol
Exact Mass191.04
IUPAC Namemethyl 4-(difluoromethyl)-5-methyl-1,2-oxazole-3-carboxylate
SMILESCOC(=O)c1noc(C)c1C(F)F
InChIInChI=1S/C7H7F2NO3/c1-3-4(6(8)9)5(10-13-3)7(11)12-2/h6H,1-2H3
InChIKeyZSSYTCQJKJZMPW-UHFFFAOYSA-N
XLogP1.71
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.13
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(difluoromethyl)-5-methyl-1,2-oxazole-3-carboxylate?
The IUPAC name of methyl 4-(difluoromethyl)-5-methyl-1,2-oxazole-3-carboxylate (CID 156770317) is methyl 4-(difluoromethyl)-5-methyl-1,2-oxazole-3-carboxylate.
What is the SMILES notation for methyl 4-(difluoromethyl)-5-methyl-1,2-oxazole-3-carboxylate?
The canonical SMILES for methyl 4-(difluoromethyl)-5-methyl-1,2-oxazole-3-carboxylate is COC(=O)c1noc(C)c1C(F)F.
What is the InChIKey of methyl 4-(difluoromethyl)-5-methyl-1,2-oxazole-3-carboxylate?
The InChIKey is ZSSYTCQJKJZMPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F2NO3/c1-3-4(6(8)9)5(10-13-3)7(11)12-2/h6H,1-2H3.
What are the key properties of methyl 4-(difluoromethyl)-5-methyl-1,2-oxazole-3-carboxylate?
methyl 4-(difluoromethyl)-5-methyl-1,2-oxazole-3-carboxylate has a molecular weight of 191.13 g/mol, XLogP of 1.71, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(difluoromethyl)-5-methyl-1,2-oxazole-3-carboxylate is sourced from PubChem (CID 156770317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).