6,6-dimethyl-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]cyclohex-2-ene-1,4-dione

C21H17F3O3 — CID 46904850

IUPAC6,6-dimethyl-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]cyclohex-2-ene-1,4-dione
SMILESCC1(C)CC(=O)C=C(c2ccc(-c3ccc(OC(F)(F)F)cc3)cc2)C1=O
InChIInChI=1S/C21H17F3O3/c1-20(2)12-16(25)11-18(19(20)26)15-5-3-13(4-6-15)14-7-9-17(10-8-14)27-21(22,23)24/h3-11H,12H2,1-2H3
InChIKeyLODBTZYLVHLLKI-UHFFFAOYSA-N
MW374.36 g/mol
LogP5.20
Rot. Bonds3

About 6,6-dimethyl-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]cyclohex-2-ene-1,4-dione

6,6-dimethyl-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]cyclohex-2-ene-1,4-dione (PubChem CID 46904850) has the molecular formula C21H17F3O3 and a molecular weight of 374.36 g/mol. Its IUPAC name is 6,6-dimethyl-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]cyclohex-2-ene-1,4-dione.

Molecular Properties

Compound Name6,6-dimethyl-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]cyclohex-2-ene-1,4-dione
PubChem CID46904850
Molecular FormulaC21H17F3O3
Molecular Weight374.36 g/mol
Exact Mass374.11
IUPAC Name6,6-dimethyl-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]cyclohex-2-ene-1,4-dione
SMILESCC1(C)CC(=O)C=C(c2ccc(-c3ccc(OC(F)(F)F)cc3)cc2)C1=O
InChIInChI=1S/C21H17F3O3/c1-20(2)12-16(25)11-18(19(20)26)15-5-3-13(4-6-15)14-7-9-17(10-8-14)27-21(22,23)24/h3-11H,12H2,1-2H3
InChIKeyLODBTZYLVHLLKI-UHFFFAOYSA-N
XLogP5.20
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.36
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]cyclohex-2-ene-1,4-dione?
The IUPAC name of 6,6-dimethyl-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]cyclohex-2-ene-1,4-dione (CID 46904850) is 6,6-dimethyl-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]cyclohex-2-ene-1,4-dione.
What is the SMILES notation for 6,6-dimethyl-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]cyclohex-2-ene-1,4-dione?
The canonical SMILES for 6,6-dimethyl-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]cyclohex-2-ene-1,4-dione is CC1(C)CC(=O)C=C(c2ccc(-c3ccc(OC(F)(F)F)cc3)cc2)C1=O.
What is the InChIKey of 6,6-dimethyl-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]cyclohex-2-ene-1,4-dione?
The InChIKey is LODBTZYLVHLLKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3O3/c1-20(2)12-16(25)11-18(19(20)26)15-5-3-13(4-6-15)14-7-9-17(10-8-14)27-21(22,23)24/h3-11H,12H2,1-2H3.
What are the key properties of 6,6-dimethyl-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]cyclohex-2-ene-1,4-dione?
6,6-dimethyl-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]cyclohex-2-ene-1,4-dione has a molecular weight of 374.36 g/mol, XLogP of 5.20, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]cyclohex-2-ene-1,4-dione is sourced from PubChem (CID 46904850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).