1-[6-(trifluoromethyl)octyl]pyrrole-2,5-dione

C13H18F3NO2 — CID 144997498

IUPAC1-[6-(trifluoromethyl)octyl]pyrrole-2,5-dione
SMILESCCC(CCCCCN1C(=O)C=CC1=O)C(F)(F)F
InChIInChI=1S/C13H18F3NO2/c1-2-10(13(14,15)16)6-4-3-5-9-17-11(18)7-8-12(17)19/h7-8,10H,2-6,9H2,1H3
InChIKeyBDQOMAJUSUIEPK-UHFFFAOYSA-N
MW277.29 g/mol
LogP3.06
Rot. Bonds7

About 1-[6-(trifluoromethyl)octyl]pyrrole-2,5-dione

1-[6-(trifluoromethyl)octyl]pyrrole-2,5-dione (PubChem CID 144997498) has the molecular formula C13H18F3NO2 and a molecular weight of 277.29 g/mol. Its IUPAC name is 1-[6-(trifluoromethyl)octyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-[6-(trifluoromethyl)octyl]pyrrole-2,5-dione
PubChem CID144997498
Molecular FormulaC13H18F3NO2
Molecular Weight277.29 g/mol
Exact Mass277.13
IUPAC Name1-[6-(trifluoromethyl)octyl]pyrrole-2,5-dione
SMILESCCC(CCCCCN1C(=O)C=CC1=O)C(F)(F)F
InChIInChI=1S/C13H18F3NO2/c1-2-10(13(14,15)16)6-4-3-5-9-17-11(18)7-8-12(17)19/h7-8,10H,2-6,9H2,1H3
InChIKeyBDQOMAJUSUIEPK-UHFFFAOYSA-N
XLogP3.06
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.29
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(trifluoromethyl)octyl]pyrrole-2,5-dione?
The IUPAC name of 1-[6-(trifluoromethyl)octyl]pyrrole-2,5-dione (CID 144997498) is 1-[6-(trifluoromethyl)octyl]pyrrole-2,5-dione.
What is the SMILES notation for 1-[6-(trifluoromethyl)octyl]pyrrole-2,5-dione?
The canonical SMILES for 1-[6-(trifluoromethyl)octyl]pyrrole-2,5-dione is CCC(CCCCCN1C(=O)C=CC1=O)C(F)(F)F.
What is the InChIKey of 1-[6-(trifluoromethyl)octyl]pyrrole-2,5-dione?
The InChIKey is BDQOMAJUSUIEPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3NO2/c1-2-10(13(14,15)16)6-4-3-5-9-17-11(18)7-8-12(17)19/h7-8,10H,2-6,9H2,1H3.
What are the key properties of 1-[6-(trifluoromethyl)octyl]pyrrole-2,5-dione?
1-[6-(trifluoromethyl)octyl]pyrrole-2,5-dione has a molecular weight of 277.29 g/mol, XLogP of 3.06, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(trifluoromethyl)octyl]pyrrole-2,5-dione is sourced from PubChem (CID 144997498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).