5-tert-butyl-3-(2,2,2-trifluoroethyl)-1,3-benzoxazol-2-one

C13H14F3NO2 — CID 118259006

IUPAC5-tert-butyl-3-(2,2,2-trifluoroethyl)-1,3-benzoxazol-2-one
SMILESCC(C)(C)c1ccc2oc(=O)n(CC(F)(F)F)c2c1
InChIInChI=1S/C13H14F3NO2/c1-12(2,3)8-4-5-10-9(6-8)17(11(18)19-10)7-13(14,15)16/h4-6H,7H2,1-3H3
InChIKeyHWGBYRIMXBTHLU-UHFFFAOYSA-N
MW273.25 g/mol
LogP3.45
Rot. Bonds1

About 5-tert-butyl-3-(2,2,2-trifluoroethyl)-1,3-benzoxazol-2-one

5-tert-butyl-3-(2,2,2-trifluoroethyl)-1,3-benzoxazol-2-one (PubChem CID 118259006) has the molecular formula C13H14F3NO2 and a molecular weight of 273.25 g/mol. Its IUPAC name is 5-tert-butyl-3-(2,2,2-trifluoroethyl)-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-tert-butyl-3-(2,2,2-trifluoroethyl)-1,3-benzoxazol-2-one
PubChem CID118259006
Molecular FormulaC13H14F3NO2
Molecular Weight273.25 g/mol
Exact Mass273.10
IUPAC Name5-tert-butyl-3-(2,2,2-trifluoroethyl)-1,3-benzoxazol-2-one
SMILESCC(C)(C)c1ccc2oc(=O)n(CC(F)(F)F)c2c1
InChIInChI=1S/C13H14F3NO2/c1-12(2,3)8-4-5-10-9(6-8)17(11(18)19-10)7-13(14,15)16/h4-6H,7H2,1-3H3
InChIKeyHWGBYRIMXBTHLU-UHFFFAOYSA-N
XLogP3.45
TPSA35.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.25
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-tert-butyl-3-(cyclopropylmethyl)-1,3-benzoxazol-2-one
CID 118259001
5-tert-butyl-3-(oxan-4-ylmethyl)-1,3-benzoxazol-2-one
CID 118259004
5-bromo-3-(2-hydroxy-2-methylpropyl)-1,3-benzoxazol-2-one
CID 118253847
5-ethyl-3-(2-hydroxy-2-methylpropyl)-1,3-benzoxazol-2-one
CID 134527821
3-ethyl-5-(hydroxymethyl)-1,3-benzoxazol-2-one
CID 82357274
5-(1-amino-3-hydroxy-2-methylpropan-2-yl)-3-methyl-1,3-benzoxazol-2-one
CID 116835434
6-(1,1-difluoroethyl)-3-methyl-1,3-benzoxazol-2-one
CID 116841588
5-iodo-3-[2-[(2-methylpropan-2-yl)oxy]ethyl]-1,3-benzoxazol-2-one
CID 112592613
5-tert-butyl-3-(2,2-difluoroethyl)-7-fluoro-1,3-benzoxazol-2-one
CID 118258998
5-iodo-3-propyl-1,3-benzoxazol-2-one
CID 79787557
3-ethyl-5-[(hydroxyamino)methyl]-1,3-benzoxazol-2-one
CID 117297325
3-[[4-(trifluoromethyl)phenyl]methyl]-1,3-benzoxazol-2-one
CID 2744505

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-3-(2,2,2-trifluoroethyl)-1,3-benzoxazol-2-one?
The IUPAC name of 5-tert-butyl-3-(2,2,2-trifluoroethyl)-1,3-benzoxazol-2-one (CID 118259006) is 5-tert-butyl-3-(2,2,2-trifluoroethyl)-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-tert-butyl-3-(2,2,2-trifluoroethyl)-1,3-benzoxazol-2-one?
The canonical SMILES for 5-tert-butyl-3-(2,2,2-trifluoroethyl)-1,3-benzoxazol-2-one is CC(C)(C)c1ccc2oc(=O)n(CC(F)(F)F)c2c1.
What is the InChIKey of 5-tert-butyl-3-(2,2,2-trifluoroethyl)-1,3-benzoxazol-2-one?
The InChIKey is HWGBYRIMXBTHLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO2/c1-12(2,3)8-4-5-10-9(6-8)17(11(18)19-10)7-13(14,15)16/h4-6H,7H2,1-3H3.
What are the key properties of 5-tert-butyl-3-(2,2,2-trifluoroethyl)-1,3-benzoxazol-2-one?
5-tert-butyl-3-(2,2,2-trifluoroethyl)-1,3-benzoxazol-2-one has a molecular weight of 273.25 g/mol, XLogP of 3.45, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-3-(2,2,2-trifluoroethyl)-1,3-benzoxazol-2-one is sourced from PubChem (CID 118259006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).