4-[(3aR,5S,7aS)-5-(difluoromethoxymethyl)-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile

C20H17F5N2O4 — CID 10173639

IUPAC4-[(3aR,5S,7aS)-5-(difluoromethoxymethyl)-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
SMILESCC12C[C@@H](COC(F)F)C(C)(O1)[C@@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@@H]12
InChIInChI=1S/C20H17F5N2O4/c1-18-6-10(8-30-17(21)22)19(2,31-18)14-13(18)15(28)27(16(14)29)11-4-3-9(7-26)12(5-11)20(23,24)25/h3-5,10,13-14,17H,6,8H2,1-2H3/t10-,13+,14-,18?,19?/m0/s1
InChIKeyAQZGQNVAUZIPMO-FOFRJPFTSA-N
MW444.36 g/mol
LogP3.49
Rot. Bonds4

About 4-[(3aR,5S,7aS)-5-(difluoromethoxymethyl)-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile

4-[(3aR,5S,7aS)-5-(difluoromethoxymethyl)-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 10173639) has the molecular formula C20H17F5N2O4 and a molecular weight of 444.36 g/mol. Its IUPAC name is 4-[(3aR,5S,7aS)-5-(difluoromethoxymethyl)-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[(3aR,5S,7aS)-5-(difluoromethoxymethyl)-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID10173639
Molecular FormulaC20H17F5N2O4
Molecular Weight444.36 g/mol
Exact Mass444.11
IUPAC Name4-[(3aR,5S,7aS)-5-(difluoromethoxymethyl)-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
SMILESCC12C[C@@H](COC(F)F)C(C)(O1)[C@@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@@H]12
InChIInChI=1S/C20H17F5N2O4/c1-18-6-10(8-30-17(21)22)19(2,31-18)14-13(18)15(28)27(16(14)29)11-4-3-9(7-26)12(5-11)20(23,24)25/h3-5,10,13-14,17H,6,8H2,1-2H3/t10-,13+,14-,18?,19?/m0/s1
InChIKeyAQZGQNVAUZIPMO-FOFRJPFTSA-N
XLogP3.49
TPSA79.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.36
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(3aR,5S,7aS)-5-(difluoromethoxymethyl)-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[(3aR,5S,7aS)-5-(difluoromethoxymethyl)-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile (CID 10173639) is 4-[(3aR,5S,7aS)-5-(difluoromethoxymethyl)-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[(3aR,5S,7aS)-5-(difluoromethoxymethyl)-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[(3aR,5S,7aS)-5-(difluoromethoxymethyl)-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile is CC12C[C@@H](COC(F)F)C(C)(O1)[C@@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@@H]12.
What is the InChIKey of 4-[(3aR,5S,7aS)-5-(difluoromethoxymethyl)-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is AQZGQNVAUZIPMO-FOFRJPFTSA-N. The full InChI is InChI=1S/C20H17F5N2O4/c1-18-6-10(8-30-17(21)22)19(2,31-18)14-13(18)15(28)27(16(14)29)11-4-3-9(7-26)12(5-11)20(23,24)25/h3-5,10,13-14,17H,6,8H2,1-2H3/t10-,13+,14-,18?,19?/m0/s1.
What are the key properties of 4-[(3aR,5S,7aS)-5-(difluoromethoxymethyl)-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile?
4-[(3aR,5S,7aS)-5-(difluoromethoxymethyl)-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 444.36 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aR,5S,7aS)-5-(difluoromethoxymethyl)-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 10173639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).