3,7-dihydroxy-3-(trifluoromethyl)-1-benzofuran-2-one

C9H5F3O4 — CID 3393410

IUPAC3,7-dihydroxy-3-(trifluoromethyl)-1-benzofuran-2-one
SMILESO=C1Oc2c(O)cccc2C1(O)C(F)(F)F
InChIInChI=1S/C9H5F3O4/c10-9(11,12)8(15)4-2-1-3-5(13)6(4)16-7(8)14/h1-3,13,15H
InChIKeyGCVPWFRUNCEQLB-UHFFFAOYSA-N
MW234.13 g/mol
LogP1.06
Rot. Bonds

About 3,7-dihydroxy-3-(trifluoromethyl)-1-benzofuran-2-one

3,7-dihydroxy-3-(trifluoromethyl)-1-benzofuran-2-one (PubChem CID 3393410) has the molecular formula C9H5F3O4 and a molecular weight of 234.13 g/mol. Its IUPAC name is 3,7-dihydroxy-3-(trifluoromethyl)-1-benzofuran-2-one.

Molecular Properties

Compound Name3,7-dihydroxy-3-(trifluoromethyl)-1-benzofuran-2-one
PubChem CID3393410
Molecular FormulaC9H5F3O4
Molecular Weight234.13 g/mol
Exact Mass234.01
IUPAC Name3,7-dihydroxy-3-(trifluoromethyl)-1-benzofuran-2-one
SMILESO=C1Oc2c(O)cccc2C1(O)C(F)(F)F
InChIInChI=1S/C9H5F3O4/c10-9(11,12)8(15)4-2-1-3-5(13)6(4)16-7(8)14/h1-3,13,15H
InChIKeyGCVPWFRUNCEQLB-UHFFFAOYSA-N
XLogP1.06
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.13
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2,2-Difluoro-benzo[1,3]dioxol-4-YL)-acetic acid
CID 11790597
3-hydroxy-5-methyl-3-(trifluoromethyl)-1-benzofuran-2(3H)-one
CID 2801695
2-(3,4-Dimethoxyphenyl)-3,3,3-trifluoro-2-hydroxypropanoic acid
CID 3459158
3-Hydroxy-3-trifluoromethyl-2(3h)benzofuranone
CID 13865848
Alternaphenol D
CID 132608727
3-hydroxy-5-methoxy-3-(trifluoromethyl)-1-benzofuran-2(3H)-one
CID 3657804
3-Hydroxy-6,7-dimethyl-3-(trifluoromethyl)-3-hydrobenzo[b]furan-2-one
CID 4210657
Ethyl 3,3,3-trifluoro-2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)propanoate
CID 4281857
3-hydroxy-6-methyl-3-(trifluoromethyl)-1-benzofuran-2(3H)-one
CID 5038462
diethyl 3-hydroxy-7-methoxy-1-benzofuran-2,2(3H)-dicarboxylate
CID 4301584
ethyl (2S)-3,3,3-trifluoro-2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)propanoate
CID 7298813
3,6,7-Trihydroxy-3-trifluoromethyl-2(3h)benzo[b]furanone
CID 13865854

Frequently Asked Questions

What is the IUPAC name of 3,7-dihydroxy-3-(trifluoromethyl)-1-benzofuran-2-one?
The IUPAC name of 3,7-dihydroxy-3-(trifluoromethyl)-1-benzofuran-2-one (CID 3393410) is 3,7-dihydroxy-3-(trifluoromethyl)-1-benzofuran-2-one.
What is the SMILES notation for 3,7-dihydroxy-3-(trifluoromethyl)-1-benzofuran-2-one?
The canonical SMILES for 3,7-dihydroxy-3-(trifluoromethyl)-1-benzofuran-2-one is O=C1Oc2c(O)cccc2C1(O)C(F)(F)F.
What is the InChIKey of 3,7-dihydroxy-3-(trifluoromethyl)-1-benzofuran-2-one?
The InChIKey is GCVPWFRUNCEQLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F3O4/c10-9(11,12)8(15)4-2-1-3-5(13)6(4)16-7(8)14/h1-3,13,15H.
What are the key properties of 3,7-dihydroxy-3-(trifluoromethyl)-1-benzofuran-2-one?
3,7-dihydroxy-3-(trifluoromethyl)-1-benzofuran-2-one has a molecular weight of 234.13 g/mol, XLogP of 1.06, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dihydroxy-3-(trifluoromethyl)-1-benzofuran-2-one is sourced from PubChem (CID 3393410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).