2-[[5-[2-(trifluoromethyl)phenyl]furan-2-yl]methyl]-1-benzofuran-3,6,7-triol

C20H13F3O5 — CID 91415917

IUPAC2-[[5-[2-(trifluoromethyl)phenyl]furan-2-yl]methyl]-1-benzofuran-3,6,7-triol
SMILESOc1ccc2c(O)c(Cc3ccc(-c4ccccc4C(F)(F)F)o3)oc2c1O
InChIInChI=1S/C20H13F3O5/c21-20(22,23)13-4-2-1-3-11(13)15-8-5-10(27-15)9-16-17(25)12-6-7-14(24)18(26)19(12)28-16/h1-8,24-26H,9H2
InChIKeyVIYFTLOENFOIRX-UHFFFAOYSA-N
MW390.31 g/mol
LogP5.42
Rot. Bonds3

About 2-[[5-[2-(trifluoromethyl)phenyl]furan-2-yl]methyl]-1-benzofuran-3,6,7-triol

2-[[5-[2-(trifluoromethyl)phenyl]furan-2-yl]methyl]-1-benzofuran-3,6,7-triol (PubChem CID 91415917) has the molecular formula C20H13F3O5 and a molecular weight of 390.31 g/mol. Its IUPAC name is 2-[[5-[2-(trifluoromethyl)phenyl]furan-2-yl]methyl]-1-benzofuran-3,6,7-triol.

Molecular Properties

Compound Name2-[[5-[2-(trifluoromethyl)phenyl]furan-2-yl]methyl]-1-benzofuran-3,6,7-triol
PubChem CID91415917
Molecular FormulaC20H13F3O5
Molecular Weight390.31 g/mol
Exact Mass390.07
IUPAC Name2-[[5-[2-(trifluoromethyl)phenyl]furan-2-yl]methyl]-1-benzofuran-3,6,7-triol
SMILESOc1ccc2c(O)c(Cc3ccc(-c4ccccc4C(F)(F)F)o3)oc2c1O
InChIInChI=1S/C20H13F3O5/c21-20(22,23)13-4-2-1-3-11(13)15-8-5-10(27-15)9-16-17(25)12-6-7-14(24)18(26)19(12)28-16/h1-8,24-26H,9H2
InChIKeyVIYFTLOENFOIRX-UHFFFAOYSA-N
XLogP5.42
TPSA86.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.31
LogP ≤ 55.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

3-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]propan-1-ol
CID 170887550
1-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]butan-2-amine;hydrochloride
CID 170889105
N-[[5-[2-(trifluoromethyl)phenyl]furan-2-yl]methyl]propan-1-amine
CID 43624682
1-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]ethanol
CID 62500368
1-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]propan-1-ol
CID 55097829
3-amino-N-cyclopropyl-N-[[5-[2-(trifluoromethyl)phenyl]furan-2-yl]methyl]propanamide;hydrochloride
CID 119303213
1-(trifluoromethyl)-2-[2-(trifluoromethyl)phenyl]benzene
CID 3013906
4,5-difluoro-2-[2-(trifluoromethyl)phenyl]phenol
CID 118823457
2-[[5-[2-(trifluoromethyl)phenyl]furan-2-yl]methylidene]propanedinitrile
CID 736983
N-(3-bromo-2-methylphenyl)-3-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]propanamide
CID 51057322
2-(trifluoromethyl)phenol
CID 162212145
[5-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]furo[3,2-b]pyridin-2-yl]methanol
CID 167962951

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[2-(trifluoromethyl)phenyl]furan-2-yl]methyl]-1-benzofuran-3,6,7-triol?
The IUPAC name of 2-[[5-[2-(trifluoromethyl)phenyl]furan-2-yl]methyl]-1-benzofuran-3,6,7-triol (CID 91415917) is 2-[[5-[2-(trifluoromethyl)phenyl]furan-2-yl]methyl]-1-benzofuran-3,6,7-triol.
What is the SMILES notation for 2-[[5-[2-(trifluoromethyl)phenyl]furan-2-yl]methyl]-1-benzofuran-3,6,7-triol?
The canonical SMILES for 2-[[5-[2-(trifluoromethyl)phenyl]furan-2-yl]methyl]-1-benzofuran-3,6,7-triol is Oc1ccc2c(O)c(Cc3ccc(-c4ccccc4C(F)(F)F)o3)oc2c1O.
What is the InChIKey of 2-[[5-[2-(trifluoromethyl)phenyl]furan-2-yl]methyl]-1-benzofuran-3,6,7-triol?
The InChIKey is VIYFTLOENFOIRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F3O5/c21-20(22,23)13-4-2-1-3-11(13)15-8-5-10(27-15)9-16-17(25)12-6-7-14(24)18(26)19(12)28-16/h1-8,24-26H,9H2.
What are the key properties of 2-[[5-[2-(trifluoromethyl)phenyl]furan-2-yl]methyl]-1-benzofuran-3,6,7-triol?
2-[[5-[2-(trifluoromethyl)phenyl]furan-2-yl]methyl]-1-benzofuran-3,6,7-triol has a molecular weight of 390.31 g/mol, XLogP of 5.42, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[2-(trifluoromethyl)phenyl]furan-2-yl]methyl]-1-benzofuran-3,6,7-triol is sourced from PubChem (CID 91415917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).