3-hydroxy-6-methyl-3-(trifluoromethyl)-1-benzofuran-2-one

C10H7F3O3 — CID 5038462

IUPAC3-hydroxy-6-methyl-3-(trifluoromethyl)-1-benzofuran-2-one
SMILESCc1ccc2c(c1)OC(=O)C2(O)C(F)(F)F
InChIInChI=1S/C10H7F3O3/c1-5-2-3-6-7(4-5)16-8(14)9(6,15)10(11,12)13/h2-4,15H,1H3
InChIKeyKROQNVWPOMVFIF-UHFFFAOYSA-N
MW232.16 g/mol
LogP1.66
Rot. Bonds

About 3-hydroxy-6-methyl-3-(trifluoromethyl)-1-benzofuran-2-one

3-hydroxy-6-methyl-3-(trifluoromethyl)-1-benzofuran-2-one (PubChem CID 5038462) has the molecular formula C10H7F3O3 and a molecular weight of 232.16 g/mol. Its IUPAC name is 3-hydroxy-6-methyl-3-(trifluoromethyl)-1-benzofuran-2-one.

Molecular Properties

Compound Name3-hydroxy-6-methyl-3-(trifluoromethyl)-1-benzofuran-2-one
PubChem CID5038462
Molecular FormulaC10H7F3O3
Molecular Weight232.16 g/mol
Exact Mass232.03
IUPAC Name3-hydroxy-6-methyl-3-(trifluoromethyl)-1-benzofuran-2-one
SMILESCc1ccc2c(c1)OC(=O)C2(O)C(F)(F)F
InChIInChI=1S/C10H7F3O3/c1-5-2-3-6-7(4-5)16-8(14)9(6,15)10(11,12)13/h2-4,15H,1H3
InChIKeyKROQNVWPOMVFIF-UHFFFAOYSA-N
XLogP1.66
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.16
LogP ≤ 51.66
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

3,6-Dimethyl-2(3H)-benzofuranone
CID 9793908
(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
6-(2-methylpropyl)-3H-1-benzofuran-2-one
CID 21447333
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-O-(5-fluoro-3-methyl-2-oxo-1-benzofuran-3-yl) 1-O-methyl oxalate
CID 178307950
3H-Benzofuran-2-one, 3,7-dihydroxy-3-trifluoromethyl-
CID 3393410
3-Hydroxy-3-trifluoromethyl-2(3h)benzofuranone
CID 13865848
3-Hydroxy-3-trifluoromethyl-5-chloro-2(3h)benzo[b]furanone
CID 14175345
(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

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-6-methyl-3-(trifluoromethyl)-1-benzofuran-2-one?
The IUPAC name of 3-hydroxy-6-methyl-3-(trifluoromethyl)-1-benzofuran-2-one (CID 5038462) is 3-hydroxy-6-methyl-3-(trifluoromethyl)-1-benzofuran-2-one.
What is the SMILES notation for 3-hydroxy-6-methyl-3-(trifluoromethyl)-1-benzofuran-2-one?
The canonical SMILES for 3-hydroxy-6-methyl-3-(trifluoromethyl)-1-benzofuran-2-one is Cc1ccc2c(c1)OC(=O)C2(O)C(F)(F)F.
What is the InChIKey of 3-hydroxy-6-methyl-3-(trifluoromethyl)-1-benzofuran-2-one?
The InChIKey is KROQNVWPOMVFIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F3O3/c1-5-2-3-6-7(4-5)16-8(14)9(6,15)10(11,12)13/h2-4,15H,1H3.
What are the key properties of 3-hydroxy-6-methyl-3-(trifluoromethyl)-1-benzofuran-2-one?
3-hydroxy-6-methyl-3-(trifluoromethyl)-1-benzofuran-2-one has a molecular weight of 232.16 g/mol, XLogP of 1.66, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-6-methyl-3-(trifluoromethyl)-1-benzofuran-2-one is sourced from PubChem (CID 5038462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).