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

C15H13F3N2O3 — CID 91546455

IUPAC(4R,7S)-2-[4-amino-3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-diol
SMILESNc1ccc(-n2c(O)c3c(c2O)[C@H]2CC[C@@H]3O2)cc1C(F)(F)F
InChIInChI=1S/C15H13F3N2O3/c16-15(17,18)7-5-6(1-2-8(7)19)20-13(21)11-9-3-4-10(23-9)12(11)14(20)22/h1-2,5,9-10,21-22H,3-4,19H2/t9-,10+
InChIKeyUSSQYUQHVPWWPI-AOOOYVTPSA-N
MW326.27 g/mol
LogP3.40
Rot. Bonds1

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

(4R,7S)-2-[4-amino-3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-diol (PubChem CID 91546455) has the molecular formula C15H13F3N2O3 and a molecular weight of 326.27 g/mol. Its IUPAC name is (4R,7S)-2-[4-amino-3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-diol.

Molecular Properties

Compound Name(4R,7S)-2-[4-amino-3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-diol
PubChem CID91546455
Molecular FormulaC15H13F3N2O3
Molecular Weight326.27 g/mol
Exact Mass326.09
IUPAC Name(4R,7S)-2-[4-amino-3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-diol
SMILESNc1ccc(-n2c(O)c3c(c2O)[C@H]2CC[C@@H]3O2)cc1C(F)(F)F
InChIInChI=1S/C15H13F3N2O3/c16-15(17,18)7-5-6(1-2-8(7)19)20-13(21)11-9-3-4-10(23-9)12(11)14(20)22/h1-2,5,9-10,21-22H,3-4,19H2/t9-,10+
InChIKeyUSSQYUQHVPWWPI-AOOOYVTPSA-N
XLogP3.40
TPSA80.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.27
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R,7S)-2-[4-amino-3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-diol?
The IUPAC name of (4R,7S)-2-[4-amino-3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-diol (CID 91546455) is (4R,7S)-2-[4-amino-3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-diol.
What is the SMILES notation for (4R,7S)-2-[4-amino-3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-diol?
The canonical SMILES for (4R,7S)-2-[4-amino-3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-diol is Nc1ccc(-n2c(O)c3c(c2O)[C@H]2CC[C@@H]3O2)cc1C(F)(F)F.
What is the InChIKey of (4R,7S)-2-[4-amino-3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-diol?
The InChIKey is USSQYUQHVPWWPI-AOOOYVTPSA-N. The full InChI is InChI=1S/C15H13F3N2O3/c16-15(17,18)7-5-6(1-2-8(7)19)20-13(21)11-9-3-4-10(23-9)12(11)14(20)22/h1-2,5,9-10,21-22H,3-4,19H2/t9-,10+.
What are the key properties of (4R,7S)-2-[4-amino-3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-diol?
(4R,7S)-2-[4-amino-3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-diol has a molecular weight of 326.27 g/mol, XLogP of 3.40, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7S)-2-[4-amino-3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-diol is sourced from PubChem (CID 91546455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).