4-[2,2-bis(trifluoromethylsulfonyl)ethyl]-2,6-dimethylheptane-3,5-dione

C13H18F6O6S2 — CID 102334643

IUPAC4-[2,2-bis(trifluoromethylsulfonyl)ethyl]-2,6-dimethylheptane-3,5-dione
SMILESCC(C)C(=O)C(CC(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)C(=O)C(C)C
InChIInChI=1S/C13H18F6O6S2/c1-6(2)10(20)8(11(21)7(3)4)5-9(26(22,23)12(14,15)16)27(24,25)13(17,18)19/h6-9H,5H2,1-4H3
InChIKeyULIRWVNWIHUPMR-UHFFFAOYSA-N
MW448.40 g/mol
LogP2.64
Rot. Bonds8

About 4-[2,2-bis(trifluoromethylsulfonyl)ethyl]-2,6-dimethylheptane-3,5-dione

4-[2,2-bis(trifluoromethylsulfonyl)ethyl]-2,6-dimethylheptane-3,5-dione (PubChem CID 102334643) has the molecular formula C13H18F6O6S2 and a molecular weight of 448.40 g/mol. Its IUPAC name is 4-[2,2-bis(trifluoromethylsulfonyl)ethyl]-2,6-dimethylheptane-3,5-dione.

Molecular Properties

Compound Name4-[2,2-bis(trifluoromethylsulfonyl)ethyl]-2,6-dimethylheptane-3,5-dione
PubChem CID102334643
Molecular FormulaC13H18F6O6S2
Molecular Weight448.40 g/mol
Exact Mass448.04
IUPAC Name4-[2,2-bis(trifluoromethylsulfonyl)ethyl]-2,6-dimethylheptane-3,5-dione
SMILESCC(C)C(=O)C(CC(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)C(=O)C(C)C
InChIInChI=1S/C13H18F6O6S2/c1-6(2)10(20)8(11(21)7(3)4)5-9(26(22,23)12(14,15)16)27(24,25)13(17,18)19/h6-9H,5H2,1-4H3
InChIKeyULIRWVNWIHUPMR-UHFFFAOYSA-N
XLogP2.64
TPSA102.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.40
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2,2-bis(trifluoromethylsulfonyl)ethyl]-2,6-dimethylheptane-3,5-dione?
The IUPAC name of 4-[2,2-bis(trifluoromethylsulfonyl)ethyl]-2,6-dimethylheptane-3,5-dione (CID 102334643) is 4-[2,2-bis(trifluoromethylsulfonyl)ethyl]-2,6-dimethylheptane-3,5-dione.
What is the SMILES notation for 4-[2,2-bis(trifluoromethylsulfonyl)ethyl]-2,6-dimethylheptane-3,5-dione?
The canonical SMILES for 4-[2,2-bis(trifluoromethylsulfonyl)ethyl]-2,6-dimethylheptane-3,5-dione is CC(C)C(=O)C(CC(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)C(=O)C(C)C.
What is the InChIKey of 4-[2,2-bis(trifluoromethylsulfonyl)ethyl]-2,6-dimethylheptane-3,5-dione?
The InChIKey is ULIRWVNWIHUPMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F6O6S2/c1-6(2)10(20)8(11(21)7(3)4)5-9(26(22,23)12(14,15)16)27(24,25)13(17,18)19/h6-9H,5H2,1-4H3.
What are the key properties of 4-[2,2-bis(trifluoromethylsulfonyl)ethyl]-2,6-dimethylheptane-3,5-dione?
4-[2,2-bis(trifluoromethylsulfonyl)ethyl]-2,6-dimethylheptane-3,5-dione has a molecular weight of 448.40 g/mol, XLogP of 2.64, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,2-bis(trifluoromethylsulfonyl)ethyl]-2,6-dimethylheptane-3,5-dione is sourced from PubChem (CID 102334643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).