5-tert-butyl-3-(2,2-difluoroethyl)-7-fluoro-1,3-benzoxazol-2-one

C13H14F3NO2 — CID 118258998

IUPAC5-tert-butyl-3-(2,2-difluoroethyl)-7-fluoro-1,3-benzoxazol-2-one
SMILESCC(C)(C)c1cc(F)c2oc(=O)n(CC(F)F)c2c1
InChIInChI=1S/C13H14F3NO2/c1-13(2,3)7-4-8(14)11-9(5-7)17(6-10(15)16)12(18)19-11/h4-5,10H,6H2,1-3H3
InChIKeyBVFMRDNOWGXMEY-UHFFFAOYSA-N
MW273.25 g/mol
LogP3.30
Rot. Bonds2

About 5-tert-butyl-3-(2,2-difluoroethyl)-7-fluoro-1,3-benzoxazol-2-one

5-tert-butyl-3-(2,2-difluoroethyl)-7-fluoro-1,3-benzoxazol-2-one (PubChem CID 118258998) has the molecular formula C13H14F3NO2 and a molecular weight of 273.25 g/mol. Its IUPAC name is 5-tert-butyl-3-(2,2-difluoroethyl)-7-fluoro-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-tert-butyl-3-(2,2-difluoroethyl)-7-fluoro-1,3-benzoxazol-2-one
PubChem CID118258998
Molecular FormulaC13H14F3NO2
Molecular Weight273.25 g/mol
Exact Mass273.10
IUPAC Name5-tert-butyl-3-(2,2-difluoroethyl)-7-fluoro-1,3-benzoxazol-2-one
SMILESCC(C)(C)c1cc(F)c2oc(=O)n(CC(F)F)c2c1
InChIInChI=1S/C13H14F3NO2/c1-13(2,3)7-4-8(14)11-9(5-7)17(6-10(15)16)12(18)19-11/h4-5,10H,6H2,1-3H3
InChIKeyBVFMRDNOWGXMEY-UHFFFAOYSA-N
XLogP3.30
TPSA35.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.25
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-3-(2,2-difluoroethyl)-7-fluoro-1,3-benzoxazol-2-one?
The IUPAC name of 5-tert-butyl-3-(2,2-difluoroethyl)-7-fluoro-1,3-benzoxazol-2-one (CID 118258998) is 5-tert-butyl-3-(2,2-difluoroethyl)-7-fluoro-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-tert-butyl-3-(2,2-difluoroethyl)-7-fluoro-1,3-benzoxazol-2-one?
The canonical SMILES for 5-tert-butyl-3-(2,2-difluoroethyl)-7-fluoro-1,3-benzoxazol-2-one is CC(C)(C)c1cc(F)c2oc(=O)n(CC(F)F)c2c1.
What is the InChIKey of 5-tert-butyl-3-(2,2-difluoroethyl)-7-fluoro-1,3-benzoxazol-2-one?
The InChIKey is BVFMRDNOWGXMEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO2/c1-13(2,3)7-4-8(14)11-9(5-7)17(6-10(15)16)12(18)19-11/h4-5,10H,6H2,1-3H3.
What are the key properties of 5-tert-butyl-3-(2,2-difluoroethyl)-7-fluoro-1,3-benzoxazol-2-one?
5-tert-butyl-3-(2,2-difluoroethyl)-7-fluoro-1,3-benzoxazol-2-one has a molecular weight of 273.25 g/mol, XLogP of 3.30, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-3-(2,2-difluoroethyl)-7-fluoro-1,3-benzoxazol-2-one is sourced from PubChem (CID 118258998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).