(4R,7S)-2-[3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-diol

C15H12F3NO3 — CID 90783164

IUPAC(4R,7S)-2-[3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-diol
SMILESOc1c2c(c(O)n1-c1cccc(C(F)(F)F)c1)[C@H]1CC[C@@H]2O1
InChIInChI=1S/C15H12F3NO3/c16-15(17,18)7-2-1-3-8(6-7)19-13(20)11-9-4-5-10(22-9)12(11)14(19)21/h1-3,6,9-10,20-21H,4-5H2/t9-,10+
InChIKeyLMAMWPCMUXSKIX-AOOOYVTPSA-N
MW311.26 g/mol
LogP3.81
Rot. Bonds1

About (4R,7S)-2-[3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-diol

(4R,7S)-2-[3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-diol (PubChem CID 90783164) has the molecular formula C15H12F3NO3 and a molecular weight of 311.26 g/mol. Its IUPAC name is (4R,7S)-2-[3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-diol.

Molecular Properties

Compound Name(4R,7S)-2-[3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-diol
PubChem CID90783164
Molecular FormulaC15H12F3NO3
Molecular Weight311.26 g/mol
Exact Mass311.08
IUPAC Name(4R,7S)-2-[3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-diol
SMILESOc1c2c(c(O)n1-c1cccc(C(F)(F)F)c1)[C@H]1CC[C@@H]2O1
InChIInChI=1S/C15H12F3NO3/c16-15(17,18)7-2-1-3-8(6-7)19-13(20)11-9-4-5-10(22-9)12(11)14(19)21/h1-3,6,9-10,20-21H,4-5H2/t9-,10+
InChIKeyLMAMWPCMUXSKIX-AOOOYVTPSA-N
XLogP3.81
TPSA54.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.26
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4R,7S)-2-[3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-diol?
The IUPAC name of (4R,7S)-2-[3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-diol (CID 90783164) is (4R,7S)-2-[3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-diol.
What is the SMILES notation for (4R,7S)-2-[3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-diol?
The canonical SMILES for (4R,7S)-2-[3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-diol is Oc1c2c(c(O)n1-c1cccc(C(F)(F)F)c1)[C@H]1CC[C@@H]2O1.
What is the InChIKey of (4R,7S)-2-[3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-diol?
The InChIKey is LMAMWPCMUXSKIX-AOOOYVTPSA-N. The full InChI is InChI=1S/C15H12F3NO3/c16-15(17,18)7-2-1-3-8(6-7)19-13(20)11-9-4-5-10(22-9)12(11)14(19)21/h1-3,6,9-10,20-21H,4-5H2/t9-,10+.
What are the key properties of (4R,7S)-2-[3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-diol?
(4R,7S)-2-[3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-diol has a molecular weight of 311.26 g/mol, XLogP of 3.81, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7S)-2-[3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-diol is sourced from PubChem (CID 90783164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).