5-[[3,5-bis(trifluoromethyl)phenoxy]methyl]cyclohexane-1,3-dione

C15H12F6O3 — CID 52938086

IUPAC5-[[3,5-bis(trifluoromethyl)phenoxy]methyl]cyclohexane-1,3-dione
SMILESO=C1CC(=O)CC(COc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1
InChIInChI=1S/C15H12F6O3/c16-14(17,18)9-3-10(15(19,20)21)5-13(4-9)24-7-8-1-11(22)6-12(23)2-8/h3-5,8H,1-2,6-7H2
InChIKeyMCGIWMAVEWETEI-UHFFFAOYSA-N
MW354.25 g/mol
LogP4.04
Rot. Bonds3

About 5-[[3,5-bis(trifluoromethyl)phenoxy]methyl]cyclohexane-1,3-dione

5-[[3,5-bis(trifluoromethyl)phenoxy]methyl]cyclohexane-1,3-dione (PubChem CID 52938086) has the molecular formula C15H12F6O3 and a molecular weight of 354.25 g/mol. Its IUPAC name is 5-[[3,5-bis(trifluoromethyl)phenoxy]methyl]cyclohexane-1,3-dione.

Molecular Properties

Compound Name5-[[3,5-bis(trifluoromethyl)phenoxy]methyl]cyclohexane-1,3-dione
PubChem CID52938086
Molecular FormulaC15H12F6O3
Molecular Weight354.25 g/mol
Exact Mass354.07
IUPAC Name5-[[3,5-bis(trifluoromethyl)phenoxy]methyl]cyclohexane-1,3-dione
SMILESO=C1CC(=O)CC(COc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1
InChIInChI=1S/C15H12F6O3/c16-14(17,18)9-3-10(15(19,20)21)5-13(4-9)24-7-8-1-11(22)6-12(23)2-8/h3-5,8H,1-2,6-7H2
InChIKeyMCGIWMAVEWETEI-UHFFFAOYSA-N
XLogP4.04
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.25
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 5-[[3,5-bis(trifluoromethyl)phenoxy]methyl]cyclohexane-1,3-dione?
The IUPAC name of 5-[[3,5-bis(trifluoromethyl)phenoxy]methyl]cyclohexane-1,3-dione (CID 52938086) is 5-[[3,5-bis(trifluoromethyl)phenoxy]methyl]cyclohexane-1,3-dione.
What is the SMILES notation for 5-[[3,5-bis(trifluoromethyl)phenoxy]methyl]cyclohexane-1,3-dione?
The canonical SMILES for 5-[[3,5-bis(trifluoromethyl)phenoxy]methyl]cyclohexane-1,3-dione is O=C1CC(=O)CC(COc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1.
What is the InChIKey of 5-[[3,5-bis(trifluoromethyl)phenoxy]methyl]cyclohexane-1,3-dione?
The InChIKey is MCGIWMAVEWETEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F6O3/c16-14(17,18)9-3-10(15(19,20)21)5-13(4-9)24-7-8-1-11(22)6-12(23)2-8/h3-5,8H,1-2,6-7H2.
What are the key properties of 5-[[3,5-bis(trifluoromethyl)phenoxy]methyl]cyclohexane-1,3-dione?
5-[[3,5-bis(trifluoromethyl)phenoxy]methyl]cyclohexane-1,3-dione has a molecular weight of 354.25 g/mol, XLogP of 4.04, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3,5-bis(trifluoromethyl)phenoxy]methyl]cyclohexane-1,3-dione is sourced from PubChem (CID 52938086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).