4,5-ditert-butyl-3-hydroxy-3-(trifluoromethyl)-1-benzofuran-2-one

C17H21F3O3 — CID 141166960

IUPAC4,5-ditert-butyl-3-hydroxy-3-(trifluoromethyl)-1-benzofuran-2-one
SMILESCC(C)(C)c1ccc2c(c1C(C)(C)C)C(O)(C(F)(F)F)C(=O)O2
InChIInChI=1S/C17H21F3O3/c1-14(2,3)9-7-8-10-12(11(9)15(4,5)6)16(22,13(21)23-10)17(18,19)20/h7-8,22H,1-6H3
InChIKeyZZFWONWNERICLR-UHFFFAOYSA-N
MW330.35 g/mol
LogP3.95
Rot. Bonds

About 4,5-ditert-butyl-3-hydroxy-3-(trifluoromethyl)-1-benzofuran-2-one

4,5-ditert-butyl-3-hydroxy-3-(trifluoromethyl)-1-benzofuran-2-one (PubChem CID 141166960) has the molecular formula C17H21F3O3 and a molecular weight of 330.35 g/mol. Its IUPAC name is 4,5-ditert-butyl-3-hydroxy-3-(trifluoromethyl)-1-benzofuran-2-one.

Molecular Properties

Compound Name4,5-ditert-butyl-3-hydroxy-3-(trifluoromethyl)-1-benzofuran-2-one
PubChem CID141166960
Molecular FormulaC17H21F3O3
Molecular Weight330.35 g/mol
Exact Mass330.14
IUPAC Name4,5-ditert-butyl-3-hydroxy-3-(trifluoromethyl)-1-benzofuran-2-one
SMILESCC(C)(C)c1ccc2c(c1C(C)(C)C)C(O)(C(F)(F)F)C(=O)O2
InChIInChI=1S/C17H21F3O3/c1-14(2,3)9-7-8-10-12(11(9)15(4,5)6)16(22,13(21)23-10)17(18,19)20/h7-8,22H,1-6H3
InChIKeyZZFWONWNERICLR-UHFFFAOYSA-N
XLogP3.95
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.35
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(R,S)-5,7-di-tert-butyl-3-hydroxy-3-trifluoromethyl-3H-benzofuran-2-one
CID 4332683
(3S)-5,7-ditert-butyl-3-oxidanyl-3-(trifluoromethyl)-1-benzofuran-2-one
CID 7023848
1-Hydroxy-1-(trifluoromethyl)naphtho[2,1-b]furan-2(1H)-one
CID 608020
3-hydroxy-5-methyl-3-(trifluoromethyl)-1-benzofuran-2(3H)-one
CID 2801695
3-Hydroxy-3-trifluoromethyl-2(3h)benzofuranone
CID 13865848
(1S,8R)-1-hydroxy-1,5,8-trimethyl-6,7,8,9-tetrahydrobenzo[e][1]benzofuran-2-one
CID 23624837
(1S,8S)-1-hydroxy-1,5,8-trimethyl-6,7,8,9-tetrahydrobenzo[e][1]benzofuran-2-one
CID 23624996
(3R)-3-(Trifluoromethyl)-3-hydroxy-5,7-di-tert-butylbenzofuran-2(3H)-one
CID 7023847
(3S)-3-hydroxy-5,7-bis(2-methylbutan-2-yl)-3-(trifluoromethyl)-1-benzofuran-2-one
CID 68407838
3-hydroxy-5-methoxy-3-(trifluoromethyl)-1-benzofuran-2(3H)-one
CID 3657804
3-hydroxy-3-(trifluoromethyl)naphtho[1,2-b]furan-2(3H)-one
CID 3999366
3-Hydroxy-6,7-dimethyl-3-(trifluoromethyl)-3-hydrobenzo[b]furan-2-one
CID 4210657

Frequently Asked Questions

What is the IUPAC name of 4,5-ditert-butyl-3-hydroxy-3-(trifluoromethyl)-1-benzofuran-2-one?
The IUPAC name of 4,5-ditert-butyl-3-hydroxy-3-(trifluoromethyl)-1-benzofuran-2-one (CID 141166960) is 4,5-ditert-butyl-3-hydroxy-3-(trifluoromethyl)-1-benzofuran-2-one.
What is the SMILES notation for 4,5-ditert-butyl-3-hydroxy-3-(trifluoromethyl)-1-benzofuran-2-one?
The canonical SMILES for 4,5-ditert-butyl-3-hydroxy-3-(trifluoromethyl)-1-benzofuran-2-one is CC(C)(C)c1ccc2c(c1C(C)(C)C)C(O)(C(F)(F)F)C(=O)O2.
What is the InChIKey of 4,5-ditert-butyl-3-hydroxy-3-(trifluoromethyl)-1-benzofuran-2-one?
The InChIKey is ZZFWONWNERICLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3O3/c1-14(2,3)9-7-8-10-12(11(9)15(4,5)6)16(22,13(21)23-10)17(18,19)20/h7-8,22H,1-6H3.
What are the key properties of 4,5-ditert-butyl-3-hydroxy-3-(trifluoromethyl)-1-benzofuran-2-one?
4,5-ditert-butyl-3-hydroxy-3-(trifluoromethyl)-1-benzofuran-2-one has a molecular weight of 330.35 g/mol, XLogP of 3.95, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-ditert-butyl-3-hydroxy-3-(trifluoromethyl)-1-benzofuran-2-one is sourced from PubChem (CID 141166960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).