(3S)-3-hydroxy-5,7-dimethyl-3-(trifluoromethyl)-1-benzofuran-2-one

C11H9F3O3 — CID 132597559

IUPAC(3S)-3-hydroxy-5,7-dimethyl-3-(trifluoromethyl)-1-benzofuran-2-one
SMILESCc1cc(C)c2c(c1)[C@@](O)(C(F)(F)F)C(=O)O2
InChIInChI=1S/C11H9F3O3/c1-5-3-6(2)8-7(4-5)10(16,9(15)17-8)11(12,13)14/h3-4,16H,1-2H3/t10-/m0/s1
InChIKeyHCBJSEHRWJWWIO-JTQLQIEISA-N
MW246.18 g/mol
LogP1.97
Rot. Bonds

About (3S)-3-hydroxy-5,7-dimethyl-3-(trifluoromethyl)-1-benzofuran-2-one

(3S)-3-hydroxy-5,7-dimethyl-3-(trifluoromethyl)-1-benzofuran-2-one (PubChem CID 132597559) has the molecular formula C11H9F3O3 and a molecular weight of 246.18 g/mol. Its IUPAC name is (3S)-3-hydroxy-5,7-dimethyl-3-(trifluoromethyl)-1-benzofuran-2-one.

Molecular Properties

Compound Name(3S)-3-hydroxy-5,7-dimethyl-3-(trifluoromethyl)-1-benzofuran-2-one
PubChem CID132597559
Molecular FormulaC11H9F3O3
Molecular Weight246.18 g/mol
Exact Mass246.05
IUPAC Name(3S)-3-hydroxy-5,7-dimethyl-3-(trifluoromethyl)-1-benzofuran-2-one
SMILESCc1cc(C)c2c(c1)[C@@](O)(C(F)(F)F)C(=O)O2
InChIInChI=1S/C11H9F3O3/c1-5-3-6(2)8-7(4-5)10(16,9(15)17-8)11(12,13)14/h3-4,16H,1-2H3/t10-/m0/s1
InChIKeyHCBJSEHRWJWWIO-JTQLQIEISA-N
XLogP1.97
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.18
LogP ≤ 51.97
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
2-(2,2-dimethyl-3H-1-benzofuran-5-yl)acetic acid
CID 84053159
2-(2,3-Dihydro-1-benzofuran-7-yl)-2-hydroxyacetic acid
CID 114743526
2-O-(5-fluoro-3-methyl-2-oxo-1-benzofuran-3-yl) 1-O-methyl oxalate
CID 178307950
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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-hydroxy-5,7-dimethyl-3-(trifluoromethyl)-1-benzofuran-2-one?
The IUPAC name of (3S)-3-hydroxy-5,7-dimethyl-3-(trifluoromethyl)-1-benzofuran-2-one (CID 132597559) is (3S)-3-hydroxy-5,7-dimethyl-3-(trifluoromethyl)-1-benzofuran-2-one.
What is the SMILES notation for (3S)-3-hydroxy-5,7-dimethyl-3-(trifluoromethyl)-1-benzofuran-2-one?
The canonical SMILES for (3S)-3-hydroxy-5,7-dimethyl-3-(trifluoromethyl)-1-benzofuran-2-one is Cc1cc(C)c2c(c1)[C@@](O)(C(F)(F)F)C(=O)O2.
What is the InChIKey of (3S)-3-hydroxy-5,7-dimethyl-3-(trifluoromethyl)-1-benzofuran-2-one?
The InChIKey is HCBJSEHRWJWWIO-JTQLQIEISA-N. The full InChI is InChI=1S/C11H9F3O3/c1-5-3-6(2)8-7(4-5)10(16,9(15)17-8)11(12,13)14/h3-4,16H,1-2H3/t10-/m0/s1.
What are the key properties of (3S)-3-hydroxy-5,7-dimethyl-3-(trifluoromethyl)-1-benzofuran-2-one?
(3S)-3-hydroxy-5,7-dimethyl-3-(trifluoromethyl)-1-benzofuran-2-one has a molecular weight of 246.18 g/mol, XLogP of 1.97, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-hydroxy-5,7-dimethyl-3-(trifluoromethyl)-1-benzofuran-2-one is sourced from PubChem (CID 132597559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).