3-(1,3-benzodioxol-5-ylmethyl)-2-(trifluoromethyl)benzo[f][1]benzofuran-4,9-dione

C21H11F3O5 — CID 102450132

IUPAC3-(1,3-benzodioxol-5-ylmethyl)-2-(trifluoromethyl)benzo[f][1]benzofuran-4,9-dione
SMILESO=C1c2ccccc2C(=O)c2c1oc(C(F)(F)F)c2Cc1ccc2c(c1)OCO2
InChIInChI=1S/C21H11F3O5/c22-21(23,24)20-13(7-10-5-6-14-15(8-10)28-9-27-14)16-17(25)11-3-1-2-4-12(11)18(26)19(16)29-20/h1-6,8H,7,9H2
InChIKeyNYUVQSRGSFHSGP-UHFFFAOYSA-N
MW400.31 g/mol
LogP4.39
Rot. Bonds2

About 3-(1,3-benzodioxol-5-ylmethyl)-2-(trifluoromethyl)benzo[f][1]benzofuran-4,9-dione

3-(1,3-benzodioxol-5-ylmethyl)-2-(trifluoromethyl)benzo[f][1]benzofuran-4,9-dione (PubChem CID 102450132) has the molecular formula C21H11F3O5 and a molecular weight of 400.31 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylmethyl)-2-(trifluoromethyl)benzo[f][1]benzofuran-4,9-dione.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-ylmethyl)-2-(trifluoromethyl)benzo[f][1]benzofuran-4,9-dione
PubChem CID102450132
Molecular FormulaC21H11F3O5
Molecular Weight400.31 g/mol
Exact Mass400.06
IUPAC Name3-(1,3-benzodioxol-5-ylmethyl)-2-(trifluoromethyl)benzo[f][1]benzofuran-4,9-dione
SMILESO=C1c2ccccc2C(=O)c2c1oc(C(F)(F)F)c2Cc1ccc2c(c1)OCO2
InChIInChI=1S/C21H11F3O5/c22-21(23,24)20-13(7-10-5-6-14-15(8-10)28-9-27-14)16-17(25)11-3-1-2-4-12(11)18(26)19(16)29-20/h1-6,8H,7,9H2
InChIKeyNYUVQSRGSFHSGP-UHFFFAOYSA-N
XLogP4.39
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.31
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Related Compounds

5-[(2-chloro-6-phenylphenyl)methyl]-1,3-benzodioxole
CID 173288243
2-(1,3-benzodioxol-5-ylmethyl)indene-1,3-dione
CID 171384168
4-(1,3-benzodioxol-5-ylmethyl)-2,3,5,6-tetrafluorobenzenesulfonamide
CID 90101734
5-(2,2,2-trifluoroethyl)-1,3-benzodioxole
CID 116932124
2-(1,3-benzodioxol-5-ylmethyl)-4,6-bis(trifluoromethyl)-1,3,5-triazine
CID 141180684
1-(1,3-benzodioxol-5-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]methanamine
CID 3769404
5-(1,3-benzodioxol-5-ylmethyl)-2-(trifluoromethyl)pyridine
CID 154715537
N-(1,3-benzodioxol-5-ylmethyl)-2,2,2-trifluoroacetamide
CID 795667
5-(difluoromethoxymethyl)-1,3-benzodioxole
CID 162716617
2-(1,3-benzodioxol-5-ylmethylimino)-3-chloronaphthalene-1,4-dione
CID 7309637
2-(1,3-benzodioxol-5-ylmethyl)-3-iminoisoindol-1-one
CID 175547651
2-(1,3-benzodioxol-5-yl)-N-(trifluoromethyl)ethanamine
CID 167488935

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-ylmethyl)-2-(trifluoromethyl)benzo[f][1]benzofuran-4,9-dione?
The IUPAC name of 3-(1,3-benzodioxol-5-ylmethyl)-2-(trifluoromethyl)benzo[f][1]benzofuran-4,9-dione (CID 102450132) is 3-(1,3-benzodioxol-5-ylmethyl)-2-(trifluoromethyl)benzo[f][1]benzofuran-4,9-dione.
What is the SMILES notation for 3-(1,3-benzodioxol-5-ylmethyl)-2-(trifluoromethyl)benzo[f][1]benzofuran-4,9-dione?
The canonical SMILES for 3-(1,3-benzodioxol-5-ylmethyl)-2-(trifluoromethyl)benzo[f][1]benzofuran-4,9-dione is O=C1c2ccccc2C(=O)c2c1oc(C(F)(F)F)c2Cc1ccc2c(c1)OCO2.
What is the InChIKey of 3-(1,3-benzodioxol-5-ylmethyl)-2-(trifluoromethyl)benzo[f][1]benzofuran-4,9-dione?
The InChIKey is NYUVQSRGSFHSGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11F3O5/c22-21(23,24)20-13(7-10-5-6-14-15(8-10)28-9-27-14)16-17(25)11-3-1-2-4-12(11)18(26)19(16)29-20/h1-6,8H,7,9H2.
What are the key properties of 3-(1,3-benzodioxol-5-ylmethyl)-2-(trifluoromethyl)benzo[f][1]benzofuran-4,9-dione?
3-(1,3-benzodioxol-5-ylmethyl)-2-(trifluoromethyl)benzo[f][1]benzofuran-4,9-dione has a molecular weight of 400.31 g/mol, XLogP of 4.39, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-ylmethyl)-2-(trifluoromethyl)benzo[f][1]benzofuran-4,9-dione is sourced from PubChem (CID 102450132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).