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

C4H3F2NO2 — CID 166148113

IUPAC4-(difluoromethyl)-5H-1,3-oxazol-2-one
SMILESO=C1N=C(C(F)F)CO1
InChIInChI=1S/C4H3F2NO2/c5-3(6)2-1-9-4(8)7-2/h3H,1H2
InChIKeyNZAVEQRBZIBHOG-UHFFFAOYSA-N
MW135.07 g/mol
LogP0.84
Rot. Bonds1

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

4-(difluoromethyl)-5H-1,3-oxazol-2-one (PubChem CID 166148113) has the molecular formula C4H3F2NO2 and a molecular weight of 135.07 g/mol. Its IUPAC name is 4-(difluoromethyl)-5H-1,3-oxazol-2-one.

Molecular Properties

Compound Name4-(difluoromethyl)-5H-1,3-oxazol-2-one
PubChem CID166148113
Molecular FormulaC4H3F2NO2
Molecular Weight135.07 g/mol
Exact Mass135.01
IUPAC Name4-(difluoromethyl)-5H-1,3-oxazol-2-one
SMILESO=C1N=C(C(F)F)CO1
InChIInChI=1S/C4H3F2NO2/c5-3(6)2-1-9-4(8)7-2/h3H,1H2
InChIKeyNZAVEQRBZIBHOG-UHFFFAOYSA-N
XLogP0.84
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.07
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethyl)-5H-1,3-oxazol-2-one?
The IUPAC name of 4-(difluoromethyl)-5H-1,3-oxazol-2-one (CID 166148113) is 4-(difluoromethyl)-5H-1,3-oxazol-2-one.
What is the SMILES notation for 4-(difluoromethyl)-5H-1,3-oxazol-2-one?
The canonical SMILES for 4-(difluoromethyl)-5H-1,3-oxazol-2-one is O=C1N=C(C(F)F)CO1.
What is the InChIKey of 4-(difluoromethyl)-5H-1,3-oxazol-2-one?
The InChIKey is NZAVEQRBZIBHOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3F2NO2/c5-3(6)2-1-9-4(8)7-2/h3H,1H2.
What are the key properties of 4-(difluoromethyl)-5H-1,3-oxazol-2-one?
4-(difluoromethyl)-5H-1,3-oxazol-2-one has a molecular weight of 135.07 g/mol, XLogP of 0.84, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethyl)-5H-1,3-oxazol-2-one is sourced from PubChem (CID 166148113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).