N-[(1,3-dihydroxy-2-phenyl-7H-4,7-epoxyisoindol-4-yl)methyl]-2,2,2-trifluoroacetamide

C17H13F3N2O4 — CID 91336110

IUPACN-[(1,3-dihydroxy-2-phenyl-7H-4,7-epoxyisoindol-4-yl)methyl]-2,2,2-trifluoroacetamide
SMILESO=C(NCC12C=CC(O1)c1c2c(O)n(-c2ccccc2)c1O)C(F)(F)F
InChIInChI=1S/C17H13F3N2O4/c18-17(19,20)15(25)21-8-16-7-6-10(26-16)11-12(16)14(24)22(13(11)23)9-4-2-1-3-5-9/h1-7,10,23-24H,8H2,(H,21,25)
InChIKeySEXBBUQZCZUPAG-UHFFFAOYSA-N
MW366.30 g/mol
LogP2.40
Rot. Bonds3

About N-[(1,3-dihydroxy-2-phenyl-7H-4,7-epoxyisoindol-4-yl)methyl]-2,2,2-trifluoroacetamide

N-[(1,3-dihydroxy-2-phenyl-7H-4,7-epoxyisoindol-4-yl)methyl]-2,2,2-trifluoroacetamide (PubChem CID 91336110) has the molecular formula C17H13F3N2O4 and a molecular weight of 366.30 g/mol. Its IUPAC name is N-[(1,3-dihydroxy-2-phenyl-7H-4,7-epoxyisoindol-4-yl)methyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[(1,3-dihydroxy-2-phenyl-7H-4,7-epoxyisoindol-4-yl)methyl]-2,2,2-trifluoroacetamide
PubChem CID91336110
Molecular FormulaC17H13F3N2O4
Molecular Weight366.30 g/mol
Exact Mass366.08
IUPAC NameN-[(1,3-dihydroxy-2-phenyl-7H-4,7-epoxyisoindol-4-yl)methyl]-2,2,2-trifluoroacetamide
SMILESO=C(NCC12C=CC(O1)c1c2c(O)n(-c2ccccc2)c1O)C(F)(F)F
InChIInChI=1S/C17H13F3N2O4/c18-17(19,20)15(25)21-8-16-7-6-10(26-16)11-12(16)14(24)22(13(11)23)9-4-2-1-3-5-9/h1-7,10,23-24H,8H2,(H,21,25)
InChIKeySEXBBUQZCZUPAG-UHFFFAOYSA-N
XLogP2.40
TPSA83.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.30
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1,3-dihydroxy-2-phenyl-7H-4,7-epoxyisoindol-4-yl)methyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[(1,3-dihydroxy-2-phenyl-7H-4,7-epoxyisoindol-4-yl)methyl]-2,2,2-trifluoroacetamide (CID 91336110) is N-[(1,3-dihydroxy-2-phenyl-7H-4,7-epoxyisoindol-4-yl)methyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[(1,3-dihydroxy-2-phenyl-7H-4,7-epoxyisoindol-4-yl)methyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[(1,3-dihydroxy-2-phenyl-7H-4,7-epoxyisoindol-4-yl)methyl]-2,2,2-trifluoroacetamide is O=C(NCC12C=CC(O1)c1c2c(O)n(-c2ccccc2)c1O)C(F)(F)F.
What is the InChIKey of N-[(1,3-dihydroxy-2-phenyl-7H-4,7-epoxyisoindol-4-yl)methyl]-2,2,2-trifluoroacetamide?
The InChIKey is SEXBBUQZCZUPAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N2O4/c18-17(19,20)15(25)21-8-16-7-6-10(26-16)11-12(16)14(24)22(13(11)23)9-4-2-1-3-5-9/h1-7,10,23-24H,8H2,(H,21,25).
What are the key properties of N-[(1,3-dihydroxy-2-phenyl-7H-4,7-epoxyisoindol-4-yl)methyl]-2,2,2-trifluoroacetamide?
N-[(1,3-dihydroxy-2-phenyl-7H-4,7-epoxyisoindol-4-yl)methyl]-2,2,2-trifluoroacetamide has a molecular weight of 366.30 g/mol, XLogP of 2.40, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,3-dihydroxy-2-phenyl-7H-4,7-epoxyisoindol-4-yl)methyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 91336110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).