1-[(6S)-7-methyl-6-(trifluoromethyl)octyl]pyrrole-2,5-dione

C14H20F3NO2 — CID 130232716

IUPAC1-[(6S)-7-methyl-6-(trifluoromethyl)octyl]pyrrole-2,5-dione
SMILESCC(C)[C@H](CCCCCN1C(=O)C=CC1=O)C(F)(F)F
InChIInChI=1S/C14H20F3NO2/c1-10(2)11(14(15,16)17)6-4-3-5-9-18-12(19)7-8-13(18)20/h7-8,10-11H,3-6,9H2,1-2H3/t11-/m0/s1
InChIKeyWHSRWVPETGBTQX-NSHDSACASA-N
MW291.31 g/mol
LogP3.31
Rot. Bonds7

About 1-[(6S)-7-methyl-6-(trifluoromethyl)octyl]pyrrole-2,5-dione

1-[(6S)-7-methyl-6-(trifluoromethyl)octyl]pyrrole-2,5-dione (PubChem CID 130232716) has the molecular formula C14H20F3NO2 and a molecular weight of 291.31 g/mol. Its IUPAC name is 1-[(6S)-7-methyl-6-(trifluoromethyl)octyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-[(6S)-7-methyl-6-(trifluoromethyl)octyl]pyrrole-2,5-dione
PubChem CID130232716
Molecular FormulaC14H20F3NO2
Molecular Weight291.31 g/mol
Exact Mass291.14
IUPAC Name1-[(6S)-7-methyl-6-(trifluoromethyl)octyl]pyrrole-2,5-dione
SMILESCC(C)[C@H](CCCCCN1C(=O)C=CC1=O)C(F)(F)F
InChIInChI=1S/C14H20F3NO2/c1-10(2)11(14(15,16)17)6-4-3-5-9-18-12(19)7-8-13(18)20/h7-8,10-11H,3-6,9H2,1-2H3/t11-/m0/s1
InChIKeyWHSRWVPETGBTQX-NSHDSACASA-N
XLogP3.31
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 53.31
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-[(6S)-7-methyl-6-(trifluoromethyl)octyl]pyrrole-2,5-dione?
The IUPAC name of 1-[(6S)-7-methyl-6-(trifluoromethyl)octyl]pyrrole-2,5-dione (CID 130232716) is 1-[(6S)-7-methyl-6-(trifluoromethyl)octyl]pyrrole-2,5-dione.
What is the SMILES notation for 1-[(6S)-7-methyl-6-(trifluoromethyl)octyl]pyrrole-2,5-dione?
The canonical SMILES for 1-[(6S)-7-methyl-6-(trifluoromethyl)octyl]pyrrole-2,5-dione is CC(C)[C@H](CCCCCN1C(=O)C=CC1=O)C(F)(F)F.
What is the InChIKey of 1-[(6S)-7-methyl-6-(trifluoromethyl)octyl]pyrrole-2,5-dione?
The InChIKey is WHSRWVPETGBTQX-NSHDSACASA-N. The full InChI is InChI=1S/C14H20F3NO2/c1-10(2)11(14(15,16)17)6-4-3-5-9-18-12(19)7-8-13(18)20/h7-8,10-11H,3-6,9H2,1-2H3/t11-/m0/s1.
What are the key properties of 1-[(6S)-7-methyl-6-(trifluoromethyl)octyl]pyrrole-2,5-dione?
1-[(6S)-7-methyl-6-(trifluoromethyl)octyl]pyrrole-2,5-dione has a molecular weight of 291.31 g/mol, XLogP of 3.31, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6S)-7-methyl-6-(trifluoromethyl)octyl]pyrrole-2,5-dione is sourced from PubChem (CID 130232716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).