(3S)-3-hydroxy-5-propan-2-yl-3-(trifluoromethyl)-1-benzofuran-2-one

C12H11F3O3 — CID 134953832

IUPAC(3S)-3-hydroxy-5-propan-2-yl-3-(trifluoromethyl)-1-benzofuran-2-one
SMILESCC(C)c1ccc2c(c1)[C@@](O)(C(F)(F)F)C(=O)O2
InChIInChI=1S/C12H11F3O3/c1-6(2)7-3-4-9-8(5-7)11(17,10(16)18-9)12(13,14)15/h3-6,17H,1-2H3/t11-/m0/s1
InChIKeyYCMKZMNUOHTNLR-NSHDSACASA-N
MW260.21 g/mol
LogP2.48
Rot. Bonds1

About (3S)-3-hydroxy-5-propan-2-yl-3-(trifluoromethyl)-1-benzofuran-2-one

(3S)-3-hydroxy-5-propan-2-yl-3-(trifluoromethyl)-1-benzofuran-2-one (PubChem CID 134953832) has the molecular formula C12H11F3O3 and a molecular weight of 260.21 g/mol. Its IUPAC name is (3S)-3-hydroxy-5-propan-2-yl-3-(trifluoromethyl)-1-benzofuran-2-one.

Molecular Properties

Compound Name(3S)-3-hydroxy-5-propan-2-yl-3-(trifluoromethyl)-1-benzofuran-2-one
PubChem CID134953832
Molecular FormulaC12H11F3O3
Molecular Weight260.21 g/mol
Exact Mass260.07
IUPAC Name(3S)-3-hydroxy-5-propan-2-yl-3-(trifluoromethyl)-1-benzofuran-2-one
SMILESCC(C)c1ccc2c(c1)[C@@](O)(C(F)(F)F)C(=O)O2
InChIInChI=1S/C12H11F3O3/c1-6(2)7-3-4-9-8(5-7)11(17,10(16)18-9)12(13,14)15/h3-6,17H,1-2H3/t11-/m0/s1
InChIKeyYCMKZMNUOHTNLR-NSHDSACASA-N
XLogP2.48
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.21
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-hydroxy-5-propan-2-yl-3-(trifluoromethyl)-1-benzofuran-2-one?
The IUPAC name of (3S)-3-hydroxy-5-propan-2-yl-3-(trifluoromethyl)-1-benzofuran-2-one (CID 134953832) is (3S)-3-hydroxy-5-propan-2-yl-3-(trifluoromethyl)-1-benzofuran-2-one.
What is the SMILES notation for (3S)-3-hydroxy-5-propan-2-yl-3-(trifluoromethyl)-1-benzofuran-2-one?
The canonical SMILES for (3S)-3-hydroxy-5-propan-2-yl-3-(trifluoromethyl)-1-benzofuran-2-one is CC(C)c1ccc2c(c1)[C@@](O)(C(F)(F)F)C(=O)O2.
What is the InChIKey of (3S)-3-hydroxy-5-propan-2-yl-3-(trifluoromethyl)-1-benzofuran-2-one?
The InChIKey is YCMKZMNUOHTNLR-NSHDSACASA-N. The full InChI is InChI=1S/C12H11F3O3/c1-6(2)7-3-4-9-8(5-7)11(17,10(16)18-9)12(13,14)15/h3-6,17H,1-2H3/t11-/m0/s1.
What are the key properties of (3S)-3-hydroxy-5-propan-2-yl-3-(trifluoromethyl)-1-benzofuran-2-one?
(3S)-3-hydroxy-5-propan-2-yl-3-(trifluoromethyl)-1-benzofuran-2-one has a molecular weight of 260.21 g/mol, XLogP of 2.48, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-hydroxy-5-propan-2-yl-3-(trifluoromethyl)-1-benzofuran-2-one is sourced from PubChem (CID 134953832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).