1-[(6R)-7-methyl-6-(trifluoromethyl)octyl]pyrrole-2,5-dione;1-[7-methyl-6-(trifluoromethyl)octyl]pyrrole-2,5-dione;1-[(6R)-7,7,7-trifluoro-6-methylheptyl]pyrrole-2,5-dione

C40H56F9N3O6 — CID 160746274

IUPAC1-[(6R)-7-methyl-6-(trifluoromethyl)octyl]pyrrole-2,5-dione;1-[7-methyl-6-(trifluoromethyl)octyl]pyrrole-2,5-dione;1-[(6R)-7,7,7-trifluoro-6-methylheptyl]pyrrole-2,5-dione
SMILESCC(C)C(CCCCCN1C(=O)C=CC1=O)C(F)(F)F.CC(C)[C@@H](CCCCCN1C(=O)C=CC1=O)C(F)(F)F.C[C@H](CCCCCN1C(=O)C=CC1=O)C(F)(F)F
InChIInChI=1S/2C14H20F3NO2.C12H16F3NO2/c2*1-10(2)11(14(15,16)17)6-4-3-5-9-18-12(19)7-8-13(18)20;1-9(12(13,14)15)5-3-2-4-8-16-10(17)6-7-11(16)18/h2*7-8,10-11H,3-6,9H2,1-2H3;6-7,9H,2-5,8H2,1H3/t11-;;9-/m1.1/s1
InChIKeyRWFQAHSQDFWMEO-FZSLGHSASA-N
MW845.88 g/mol
LogP9.28
Rot. Bonds20

About 1-[(6R)-7-methyl-6-(trifluoromethyl)octyl]pyrrole-2,5-dione;1-[7-methyl-6-(trifluoromethyl)octyl]pyrrole-2,5-dione;1-[(6R)-7,7,7-trifluoro-6-methylheptyl]pyrrole-2,5-dione

1-[(6R)-7-methyl-6-(trifluoromethyl)octyl]pyrrole-2,5-dione;1-[7-methyl-6-(trifluoromethyl)octyl]pyrrole-2,5-dione;1-[(6R)-7,7,7-trifluoro-6-methylheptyl]pyrrole-2,5-dione (PubChem CID 160746274) has the molecular formula C40H56F9N3O6 and a molecular weight of 845.88 g/mol. Its IUPAC name is 1-[(6R)-7-methyl-6-(trifluoromethyl)octyl]pyrrole-2,5-dione;1-[7-methyl-6-(trifluoromethyl)octyl]pyrrole-2,5-dione;1-[(6R)-7,7,7-trifluoro-6-methylheptyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-[(6R)-7-methyl-6-(trifluoromethyl)octyl]pyrrole-2,5-dione;1-[7-methyl-6-(trifluoromethyl)octyl]pyrrole-2,5-dione;1-[(6R)-7,7,7-trifluoro-6-methylheptyl]pyrrole-2,5-dione
PubChem CID160746274
Molecular FormulaC40H56F9N3O6
Molecular Weight845.88 g/mol
Exact Mass845.40
IUPAC Name1-[(6R)-7-methyl-6-(trifluoromethyl)octyl]pyrrole-2,5-dione;1-[7-methyl-6-(trifluoromethyl)octyl]pyrrole-2,5-dione;1-[(6R)-7,7,7-trifluoro-6-methylheptyl]pyrrole-2,5-dione
SMILESCC(C)C(CCCCCN1C(=O)C=CC1=O)C(F)(F)F.CC(C)[C@@H](CCCCCN1C(=O)C=CC1=O)C(F)(F)F.C[C@H](CCCCCN1C(=O)C=CC1=O)C(F)(F)F
InChIInChI=1S/2C14H20F3NO2.C12H16F3NO2/c2*1-10(2)11(14(15,16)17)6-4-3-5-9-18-12(19)7-8-13(18)20;1-9(12(13,14)15)5-3-2-4-8-16-10(17)6-7-11(16)18/h2*7-8,10-11H,3-6,9H2,1-2H3;6-7,9H,2-5,8H2,1H3/t11-;;9-/m1.1/s1
InChIKeyRWFQAHSQDFWMEO-FZSLGHSASA-N
XLogP9.28
TPSA112.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500845.88
LogP ≤ 59.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[(6R)-7-methyl-6-(trifluoromethyl)octyl]pyrrole-2,5-dione;1-[7-methyl-6-(trifluoromethyl)octyl]pyrrole-2,5-dione;1-[(6R)-7,7,7-trifluoro-6-methylheptyl]pyrrole-2,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(6R)-7-methyl-6-(trifluoromethyl)octyl]pyrrole-2,5-dione;1-[7-methyl-6-(trifluoromethyl)octyl]pyrrole-2,5-dione;1-[(6R)-7,7,7-trifluoro-6-methylheptyl]pyrrole-2,5-dione?
The IUPAC name of 1-[(6R)-7-methyl-6-(trifluoromethyl)octyl]pyrrole-2,5-dione;1-[7-methyl-6-(trifluoromethyl)octyl]pyrrole-2,5-dione;1-[(6R)-7,7,7-trifluoro-6-methylheptyl]pyrrole-2,5-dione (CID 160746274) is 1-[(6R)-7-methyl-6-(trifluoromethyl)octyl]pyrrole-2,5-dione;1-[7-methyl-6-(trifluoromethyl)octyl]pyrrole-2,5-dione;1-[(6R)-7,7,7-trifluoro-6-methylheptyl]pyrrole-2,5-dione.
What is the SMILES notation for 1-[(6R)-7-methyl-6-(trifluoromethyl)octyl]pyrrole-2,5-dione;1-[7-methyl-6-(trifluoromethyl)octyl]pyrrole-2,5-dione;1-[(6R)-7,7,7-trifluoro-6-methylheptyl]pyrrole-2,5-dione?
The canonical SMILES for 1-[(6R)-7-methyl-6-(trifluoromethyl)octyl]pyrrole-2,5-dione;1-[7-methyl-6-(trifluoromethyl)octyl]pyrrole-2,5-dione;1-[(6R)-7,7,7-trifluoro-6-methylheptyl]pyrrole-2,5-dione is CC(C)C(CCCCCN1C(=O)C=CC1=O)C(F)(F)F.CC(C)[C@@H](CCCCCN1C(=O)C=CC1=O)C(F)(F)F.C[C@H](CCCCCN1C(=O)C=CC1=O)C(F)(F)F.
What is the InChIKey of 1-[(6R)-7-methyl-6-(trifluoromethyl)octyl]pyrrole-2,5-dione;1-[7-methyl-6-(trifluoromethyl)octyl]pyrrole-2,5-dione;1-[(6R)-7,7,7-trifluoro-6-methylheptyl]pyrrole-2,5-dione?
The InChIKey is RWFQAHSQDFWMEO-FZSLGHSASA-N. The full InChI is InChI=1S/2C14H20F3NO2.C12H16F3NO2/c2*1-10(2)11(14(15,16)17)6-4-3-5-9-18-12(19)7-8-13(18)20;1-9(12(13,14)15)5-3-2-4-8-16-10(17)6-7-11(16)18/h2*7-8,10-11H,3-6,9H2,1-2H3;6-7,9H,2-5,8H2,1H3/t11-;;9-/m1.1/s1.
What are the key properties of 1-[(6R)-7-methyl-6-(trifluoromethyl)octyl]pyrrole-2,5-dione;1-[7-methyl-6-(trifluoromethyl)octyl]pyrrole-2,5-dione;1-[(6R)-7,7,7-trifluoro-6-methylheptyl]pyrrole-2,5-dione?
1-[(6R)-7-methyl-6-(trifluoromethyl)octyl]pyrrole-2,5-dione;1-[7-methyl-6-(trifluoromethyl)octyl]pyrrole-2,5-dione;1-[(6R)-7,7,7-trifluoro-6-methylheptyl]pyrrole-2,5-dione has a molecular weight of 845.88 g/mol, XLogP of 9.28, 20 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6R)-7-methyl-6-(trifluoromethyl)octyl]pyrrole-2,5-dione;1-[7-methyl-6-(trifluoromethyl)octyl]pyrrole-2,5-dione;1-[(6R)-7,7,7-trifluoro-6-methylheptyl]pyrrole-2,5-dione is sourced from PubChem (CID 160746274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).