2-(3,4-difluorophenyl)-4,5,6,7-tetrahydroisoindole-1,3-diol

C14H13F2NO2 — CID 90762354

IUPAC2-(3,4-difluorophenyl)-4,5,6,7-tetrahydroisoindole-1,3-diol
SMILESOc1c2c(c(O)n1-c1ccc(F)c(F)c1)CCCC2
InChIInChI=1S/C14H13F2NO2/c15-11-6-5-8(7-12(11)16)17-13(18)9-3-1-2-4-10(9)14(17)19/h5-7,18-19H,1-4H2
InChIKeyBGAJJUZGMVYWFT-UHFFFAOYSA-N
MW265.26 g/mol
LogP3.05
Rot. Bonds1

About 2-(3,4-difluorophenyl)-4,5,6,7-tetrahydroisoindole-1,3-diol

2-(3,4-difluorophenyl)-4,5,6,7-tetrahydroisoindole-1,3-diol (PubChem CID 90762354) has the molecular formula C14H13F2NO2 and a molecular weight of 265.26 g/mol. Its IUPAC name is 2-(3,4-difluorophenyl)-4,5,6,7-tetrahydroisoindole-1,3-diol.

Molecular Properties

Compound Name2-(3,4-difluorophenyl)-4,5,6,7-tetrahydroisoindole-1,3-diol
PubChem CID90762354
Molecular FormulaC14H13F2NO2
Molecular Weight265.26 g/mol
Exact Mass265.09
IUPAC Name2-(3,4-difluorophenyl)-4,5,6,7-tetrahydroisoindole-1,3-diol
SMILESOc1c2c(c(O)n1-c1ccc(F)c(F)c1)CCCC2
InChIInChI=1S/C14H13F2NO2/c15-11-6-5-8(7-12(11)16)17-13(18)9-3-1-2-4-10(9)14(17)19/h5-7,18-19H,1-4H2
InChIKeyBGAJJUZGMVYWFT-UHFFFAOYSA-N
XLogP3.05
TPSA45.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.26
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-difluorophenyl)-4,5,6,7-tetrahydroisoindole-1,3-diol?
The IUPAC name of 2-(3,4-difluorophenyl)-4,5,6,7-tetrahydroisoindole-1,3-diol (CID 90762354) is 2-(3,4-difluorophenyl)-4,5,6,7-tetrahydroisoindole-1,3-diol.
What is the SMILES notation for 2-(3,4-difluorophenyl)-4,5,6,7-tetrahydroisoindole-1,3-diol?
The canonical SMILES for 2-(3,4-difluorophenyl)-4,5,6,7-tetrahydroisoindole-1,3-diol is Oc1c2c(c(O)n1-c1ccc(F)c(F)c1)CCCC2.
What is the InChIKey of 2-(3,4-difluorophenyl)-4,5,6,7-tetrahydroisoindole-1,3-diol?
The InChIKey is BGAJJUZGMVYWFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F2NO2/c15-11-6-5-8(7-12(11)16)17-13(18)9-3-1-2-4-10(9)14(17)19/h5-7,18-19H,1-4H2.
What are the key properties of 2-(3,4-difluorophenyl)-4,5,6,7-tetrahydroisoindole-1,3-diol?
2-(3,4-difluorophenyl)-4,5,6,7-tetrahydroisoindole-1,3-diol has a molecular weight of 265.26 g/mol, XLogP of 3.05, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-difluorophenyl)-4,5,6,7-tetrahydroisoindole-1,3-diol is sourced from PubChem (CID 90762354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).