6,6-difluoro-1-methyl-3-phenyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one

C13H13F2NO2 — CID 164536286

IUPAC6,6-difluoro-1-methyl-3-phenyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
SMILESCC1OC(c2ccccc2)N2C(=O)C(F)(F)CC12
InChIInChI=1S/C13H13F2NO2/c1-8-10-7-13(14,15)12(17)16(10)11(18-8)9-5-3-2-4-6-9/h2-6,8,10-11H,7H2,1H3
InChIKeyYCBWJWZRIFCQIN-UHFFFAOYSA-N
MW253.25 g/mol
LogP2.34
Rot. Bonds1

About 6,6-difluoro-1-methyl-3-phenyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one

6,6-difluoro-1-methyl-3-phenyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one (PubChem CID 164536286) has the molecular formula C13H13F2NO2 and a molecular weight of 253.25 g/mol. Its IUPAC name is 6,6-difluoro-1-methyl-3-phenyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one.

Molecular Properties

Compound Name6,6-difluoro-1-methyl-3-phenyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
PubChem CID164536286
Molecular FormulaC13H13F2NO2
Molecular Weight253.25 g/mol
Exact Mass253.09
IUPAC Name6,6-difluoro-1-methyl-3-phenyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
SMILESCC1OC(c2ccccc2)N2C(=O)C(F)(F)CC12
InChIInChI=1S/C13H13F2NO2/c1-8-10-7-13(14,15)12(17)16(10)11(18-8)9-5-3-2-4-6-9/h2-6,8,10-11H,7H2,1H3
InChIKeyYCBWJWZRIFCQIN-UHFFFAOYSA-N
XLogP2.34
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.25
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6,6-difluoro-1-methyl-3-phenyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one?
The IUPAC name of 6,6-difluoro-1-methyl-3-phenyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one (CID 164536286) is 6,6-difluoro-1-methyl-3-phenyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one.
What is the SMILES notation for 6,6-difluoro-1-methyl-3-phenyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one?
The canonical SMILES for 6,6-difluoro-1-methyl-3-phenyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one is CC1OC(c2ccccc2)N2C(=O)C(F)(F)CC12.
What is the InChIKey of 6,6-difluoro-1-methyl-3-phenyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one?
The InChIKey is YCBWJWZRIFCQIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F2NO2/c1-8-10-7-13(14,15)12(17)16(10)11(18-8)9-5-3-2-4-6-9/h2-6,8,10-11H,7H2,1H3.
What are the key properties of 6,6-difluoro-1-methyl-3-phenyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one?
6,6-difluoro-1-methyl-3-phenyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one has a molecular weight of 253.25 g/mol, XLogP of 2.34, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-difluoro-1-methyl-3-phenyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one is sourced from PubChem (CID 164536286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).