1-[(6S)-7,7,7-trifluoro-6-methylheptyl]pyrrole-2,5-dione

C12H16F3NO2 — CID 118669814

IUPAC1-[(6S)-7,7,7-trifluoro-6-methylheptyl]pyrrole-2,5-dione
SMILESC[C@@H](CCCCCN1C(=O)C=CC1=O)C(F)(F)F
InChIInChI=1S/C12H16F3NO2/c1-9(12(13,14)15)5-3-2-4-8-16-10(17)6-7-11(16)18/h6-7,9H,2-5,8H2,1H3/t9-/m0/s1
InChIKeyUPYWLVLFJAKAIJ-VIFPVBQESA-N
MW263.26 g/mol
LogP2.67
Rot. Bonds6

About 1-[(6S)-7,7,7-trifluoro-6-methylheptyl]pyrrole-2,5-dione

1-[(6S)-7,7,7-trifluoro-6-methylheptyl]pyrrole-2,5-dione (PubChem CID 118669814) has the molecular formula C12H16F3NO2 and a molecular weight of 263.26 g/mol. Its IUPAC name is 1-[(6S)-7,7,7-trifluoro-6-methylheptyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-[(6S)-7,7,7-trifluoro-6-methylheptyl]pyrrole-2,5-dione
PubChem CID118669814
Molecular FormulaC12H16F3NO2
Molecular Weight263.26 g/mol
Exact Mass263.11
IUPAC Name1-[(6S)-7,7,7-trifluoro-6-methylheptyl]pyrrole-2,5-dione
SMILESC[C@@H](CCCCCN1C(=O)C=CC1=O)C(F)(F)F
InChIInChI=1S/C12H16F3NO2/c1-9(12(13,14)15)5-3-2-4-8-16-10(17)6-7-11(16)18/h6-7,9H,2-5,8H2,1H3/t9-/m0/s1
InChIKeyUPYWLVLFJAKAIJ-VIFPVBQESA-N
XLogP2.67
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.26
LogP ≤ 52.67
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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Related Compounds

N-(2-decyltetradecyl)-maleimide
CID 129839852
N-ethyl-N-[7,8,8,8-tetrafluoro-7-(trifluoromethyl)octyl]prop-2-enamide
CID 21049855
N-(4-ethyl-5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecyl)-N-methylprop-2-enamide
CID 58454635
N-methyl-N-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-3-methylnonyl)prop-2-enamide
CID 59782720
N-methyl-N-(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluoro-4-pentyldecyl)prop-2-enamide
CID 59782723
N-methyl-N-(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluoro-4-propyldecyl)prop-2-enamide
CID 59853271
1-[(1,2,2,3,3,4,4,5,5,6,6-Undecafluorocyclohexyl)methyl]pyrrole-2,5-dione
CID 87905786
1-(4,4,5,5,6,6-Hexafluoroheptyl)pyrrole-2,5-dione
CID 91485306
1-(7,7,7-Trifluoroheptyl)pyrrole-2,5-dione
CID 118665916
1-[7-Methyl-6-(trifluoromethyl)octyl]pyrrole-2,5-dione
CID 118669813
1-[(6R)-7,7,7-trifluoro-6-methylheptyl]pyrrole-2,5-dione
CID 118669817
1-[(6R)-7-methyl-6-(trifluoromethyl)octyl]pyrrole-2,5-dione
CID 118670020

Frequently Asked Questions

What is the IUPAC name of 1-[(6S)-7,7,7-trifluoro-6-methylheptyl]pyrrole-2,5-dione?
The IUPAC name of 1-[(6S)-7,7,7-trifluoro-6-methylheptyl]pyrrole-2,5-dione (CID 118669814) is 1-[(6S)-7,7,7-trifluoro-6-methylheptyl]pyrrole-2,5-dione.
What is the SMILES notation for 1-[(6S)-7,7,7-trifluoro-6-methylheptyl]pyrrole-2,5-dione?
The canonical SMILES for 1-[(6S)-7,7,7-trifluoro-6-methylheptyl]pyrrole-2,5-dione is C[C@@H](CCCCCN1C(=O)C=CC1=O)C(F)(F)F.
What is the InChIKey of 1-[(6S)-7,7,7-trifluoro-6-methylheptyl]pyrrole-2,5-dione?
The InChIKey is UPYWLVLFJAKAIJ-VIFPVBQESA-N. The full InChI is InChI=1S/C12H16F3NO2/c1-9(12(13,14)15)5-3-2-4-8-16-10(17)6-7-11(16)18/h6-7,9H,2-5,8H2,1H3/t9-/m0/s1.
What are the key properties of 1-[(6S)-7,7,7-trifluoro-6-methylheptyl]pyrrole-2,5-dione?
1-[(6S)-7,7,7-trifluoro-6-methylheptyl]pyrrole-2,5-dione has a molecular weight of 263.26 g/mol, XLogP of 2.67, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6S)-7,7,7-trifluoro-6-methylheptyl]pyrrole-2,5-dione is sourced from PubChem (CID 118669814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).