2-[4-fluoro-3-(trifluoromethyl)phenyl]-4,7-dihydro-4,7-epoxyisoindole-1,3-diol

C15H9F4NO3 — CID 90765651

IUPAC2-[4-fluoro-3-(trifluoromethyl)phenyl]-4,7-dihydro-4,7-epoxyisoindole-1,3-diol
SMILESOc1c2c(c(O)n1-c1ccc(F)c(C(F)(F)F)c1)C1C=CC2O1
InChIInChI=1S/C15H9F4NO3/c16-8-2-1-6(5-7(8)15(17,18)19)20-13(21)11-9-3-4-10(23-9)12(11)14(20)22/h1-5,9-10,21-22H
InChIKeyJVKSELMXEPPWQV-UHFFFAOYSA-N
MW327.23 g/mol
LogP3.73
Rot. Bonds1

About 2-[4-fluoro-3-(trifluoromethyl)phenyl]-4,7-dihydro-4,7-epoxyisoindole-1,3-diol

2-[4-fluoro-3-(trifluoromethyl)phenyl]-4,7-dihydro-4,7-epoxyisoindole-1,3-diol (PubChem CID 90765651) has the molecular formula C15H9F4NO3 and a molecular weight of 327.23 g/mol. Its IUPAC name is 2-[4-fluoro-3-(trifluoromethyl)phenyl]-4,7-dihydro-4,7-epoxyisoindole-1,3-diol.

Molecular Properties

Compound Name2-[4-fluoro-3-(trifluoromethyl)phenyl]-4,7-dihydro-4,7-epoxyisoindole-1,3-diol
PubChem CID90765651
Molecular FormulaC15H9F4NO3
Molecular Weight327.23 g/mol
Exact Mass327.05
IUPAC Name2-[4-fluoro-3-(trifluoromethyl)phenyl]-4,7-dihydro-4,7-epoxyisoindole-1,3-diol
SMILESOc1c2c(c(O)n1-c1ccc(F)c(C(F)(F)F)c1)C1C=CC2O1
InChIInChI=1S/C15H9F4NO3/c16-8-2-1-6(5-7(8)15(17,18)19)20-13(21)11-9-3-4-10(23-9)12(11)14(20)22/h1-5,9-10,21-22H
InChIKeyJVKSELMXEPPWQV-UHFFFAOYSA-N
XLogP3.73
TPSA54.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.23
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(4-Fluorophenyl)ethyl]-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-diol
CID 53808052
(1R,7S)-4-(3,4-difluorophenyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 90733532
4-[(4R,7S)-1,3-dihydroxy-4-(2-hydroxyethyl)-7-methyl-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 90738349
(4R,7S)-2-(2,4,5-trifluorophenyl)-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-diol
CID 90755900
7-(hydroxymethyl)-2-[2-(trifluoromethyl)phenyl]-4H-4,7-epoxyisoindole-1,3-diol
CID 90766749
(2S,6R)-4-(3-Trifluoromethyl-phenyl)-4-aza-tricyclo[5.2.1.0*2,6*]dec-8-ene-3,5-dione
CID 90779704
(4R,7S)-2-[3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-diol
CID 90783164
4-(2-Hydroxyethyl)-2-[4-isocyano-3-(trifluoromethyl)phenyl]-7-methyl-4,7-epoxyisoindole-1,3-diol
CID 90813571
4-(1,3-Dihydroxy-4,7-dimethyl-4,7-epoxyisoindol-2-yl)-2-(trifluoromethyl)benzonitrile
CID 90813646
2-[2-chloro-5-(trifluoromethyl)phenyl]-7-methyl-4H-4,7-epoxyisoindole-1,3-diol
CID 90840904
[1,3-dihydroxy-2-[3-(trifluoromethyl)phenyl]-7H-4,7-epoxyisoindol-4-yl]methyl acetate
CID 90851565
5-[(4S,7R)-1,3-dihydroxy-4,5,6,7-tetrahydro-4,7-epoxyisoindol-2-yl]-2-fluorobenzonitrile
CID 90852053

Frequently Asked Questions

What is the IUPAC name of 2-[4-fluoro-3-(trifluoromethyl)phenyl]-4,7-dihydro-4,7-epoxyisoindole-1,3-diol?
The IUPAC name of 2-[4-fluoro-3-(trifluoromethyl)phenyl]-4,7-dihydro-4,7-epoxyisoindole-1,3-diol (CID 90765651) is 2-[4-fluoro-3-(trifluoromethyl)phenyl]-4,7-dihydro-4,7-epoxyisoindole-1,3-diol.
What is the SMILES notation for 2-[4-fluoro-3-(trifluoromethyl)phenyl]-4,7-dihydro-4,7-epoxyisoindole-1,3-diol?
The canonical SMILES for 2-[4-fluoro-3-(trifluoromethyl)phenyl]-4,7-dihydro-4,7-epoxyisoindole-1,3-diol is Oc1c2c(c(O)n1-c1ccc(F)c(C(F)(F)F)c1)C1C=CC2O1.
What is the InChIKey of 2-[4-fluoro-3-(trifluoromethyl)phenyl]-4,7-dihydro-4,7-epoxyisoindole-1,3-diol?
The InChIKey is JVKSELMXEPPWQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F4NO3/c16-8-2-1-6(5-7(8)15(17,18)19)20-13(21)11-9-3-4-10(23-9)12(11)14(20)22/h1-5,9-10,21-22H.
What are the key properties of 2-[4-fluoro-3-(trifluoromethyl)phenyl]-4,7-dihydro-4,7-epoxyisoindole-1,3-diol?
2-[4-fluoro-3-(trifluoromethyl)phenyl]-4,7-dihydro-4,7-epoxyisoindole-1,3-diol has a molecular weight of 327.23 g/mol, XLogP of 3.73, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-fluoro-3-(trifluoromethyl)phenyl]-4,7-dihydro-4,7-epoxyisoindole-1,3-diol is sourced from PubChem (CID 90765651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).