5-(1,1-difluoroethyl)-4-methyl-3H-1,3-oxazol-2-one

C6H7F2NO2 — CID 84764557

IUPAC5-(1,1-difluoroethyl)-4-methyl-3H-1,3-oxazol-2-one
SMILESCc1[nH]c(=O)oc1C(C)(F)F
InChIInChI=1S/C6H7F2NO2/c1-3-4(6(2,7)8)11-5(10)9-3/h1-2H3,(H,9,10)
InChIKeyUSAQPTOQMVVVBL-UHFFFAOYSA-N
MW163.12 g/mol
LogP1.39
Rot. Bonds1

About 5-(1,1-difluoroethyl)-4-methyl-3H-1,3-oxazol-2-one

5-(1,1-difluoroethyl)-4-methyl-3H-1,3-oxazol-2-one (PubChem CID 84764557) has the molecular formula C6H7F2NO2 and a molecular weight of 163.12 g/mol. Its IUPAC name is 5-(1,1-difluoroethyl)-4-methyl-3H-1,3-oxazol-2-one.

Molecular Properties

Compound Name5-(1,1-difluoroethyl)-4-methyl-3H-1,3-oxazol-2-one
PubChem CID84764557
Molecular FormulaC6H7F2NO2
Molecular Weight163.12 g/mol
Exact Mass163.04
IUPAC Name5-(1,1-difluoroethyl)-4-methyl-3H-1,3-oxazol-2-one
SMILESCc1[nH]c(=O)oc1C(C)(F)F
InChIInChI=1S/C6H7F2NO2/c1-3-4(6(2,7)8)11-5(10)9-3/h1-2H3,(H,9,10)
InChIKeyUSAQPTOQMVVVBL-UHFFFAOYSA-N
XLogP1.39
TPSA46.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.12
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(1,1-difluoroethyl)-4-methyl-3H-1,3-oxazol-2-one?
The IUPAC name of 5-(1,1-difluoroethyl)-4-methyl-3H-1,3-oxazol-2-one (CID 84764557) is 5-(1,1-difluoroethyl)-4-methyl-3H-1,3-oxazol-2-one.
What is the SMILES notation for 5-(1,1-difluoroethyl)-4-methyl-3H-1,3-oxazol-2-one?
The canonical SMILES for 5-(1,1-difluoroethyl)-4-methyl-3H-1,3-oxazol-2-one is Cc1[nH]c(=O)oc1C(C)(F)F.
What is the InChIKey of 5-(1,1-difluoroethyl)-4-methyl-3H-1,3-oxazol-2-one?
The InChIKey is USAQPTOQMVVVBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7F2NO2/c1-3-4(6(2,7)8)11-5(10)9-3/h1-2H3,(H,9,10).
What are the key properties of 5-(1,1-difluoroethyl)-4-methyl-3H-1,3-oxazol-2-one?
5-(1,1-difluoroethyl)-4-methyl-3H-1,3-oxazol-2-one has a molecular weight of 163.12 g/mol, XLogP of 1.39, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,1-difluoroethyl)-4-methyl-3H-1,3-oxazol-2-one is sourced from PubChem (CID 84764557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).