3-[[2,3-dimethyl-4-(trifluoromethyl)phenyl]-hydroxymethylidene]bicyclo[3.2.1]octane-2,4-dione

C18H17F3O3 — CID 58060982

IUPAC3-[[2,3-dimethyl-4-(trifluoromethyl)phenyl]-hydroxymethylidene]bicyclo[3.2.1]octane-2,4-dione
SMILESCc1c(C(O)=C2C(=O)C3CCC(C3)C2=O)ccc(C(F)(F)F)c1C
InChIInChI=1S/C18H17F3O3/c1-8-9(2)13(18(19,20)21)6-5-12(8)17(24)14-15(22)10-3-4-11(7-10)16(14)23/h5-6,10-11,24H,3-4,7H2,1-2H3
InChIKeyMGWBREKXNLJJAQ-UHFFFAOYSA-N
MW338.33 g/mol
LogP4.16
Rot. Bonds1

About 3-[[2,3-dimethyl-4-(trifluoromethyl)phenyl]-hydroxymethylidene]bicyclo[3.2.1]octane-2,4-dione

3-[[2,3-dimethyl-4-(trifluoromethyl)phenyl]-hydroxymethylidene]bicyclo[3.2.1]octane-2,4-dione (PubChem CID 58060982) has the molecular formula C18H17F3O3 and a molecular weight of 338.33 g/mol. Its IUPAC name is 3-[[2,3-dimethyl-4-(trifluoromethyl)phenyl]-hydroxymethylidene]bicyclo[3.2.1]octane-2,4-dione.

Molecular Properties

Compound Name3-[[2,3-dimethyl-4-(trifluoromethyl)phenyl]-hydroxymethylidene]bicyclo[3.2.1]octane-2,4-dione
PubChem CID58060982
Molecular FormulaC18H17F3O3
Molecular Weight338.33 g/mol
Exact Mass338.11
IUPAC Name3-[[2,3-dimethyl-4-(trifluoromethyl)phenyl]-hydroxymethylidene]bicyclo[3.2.1]octane-2,4-dione
SMILESCc1c(C(O)=C2C(=O)C3CCC(C3)C2=O)ccc(C(F)(F)F)c1C
InChIInChI=1S/C18H17F3O3/c1-8-9(2)13(18(19,20)21)6-5-12(8)17(24)14-15(22)10-3-4-11(7-10)16(14)23/h5-6,10-11,24H,3-4,7H2,1-2H3
InChIKeyMGWBREKXNLJJAQ-UHFFFAOYSA-N
XLogP4.16
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.33
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

6-[Hydroxy-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-(trifluoromethyl)phenyl]methylidene]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione
CID 18721498
(4E)-4-[hydroxy-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-(trifluoromethyl)phenyl]methylidene]-2,2,6-trimethylcyclohexane-1,3,5-trione
CID 18721499
2-[Hydroxy-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-(trifluoromethyl)phenyl]methylidene]-5,5-dimethylcyclohexane-1,3-dione
CID 18721500
2-[Hydroxy-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-(trifluoromethyl)phenyl]methylidene]-5-methylcyclohexane-1,3-dione
CID 18721501
(2E)-2-[hydroxy-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-(trifluoromethyl)phenyl]methylidene]-4,4-dimethylcyclohexane-1,3-dione
CID 18721502
2-[Hydroxy-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-(trifluoromethyl)phenyl]methylidene]cyclohexane-1,3-dione
CID 18721503
2-[Hydroxy-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-(trifluoromethyl)phenyl]methylidene]cyclohexane-1,3,5-trione
CID 18721504
(1R,5S)-4-hydroxy-3-[2-methyl-5-[2-(trifluoromethyl)phenyl]phenyl]bicyclo[3.2.1]oct-3-en-2-one
CID 58509736
2-[[2-[(2,4-Dioxo-3-bicyclo[3.2.1]octanylidene)-hydroxymethyl]-5-(trifluoromethyl)phenyl]methoxy]ethyl octanoate
CID 60090057
CID 70667790
CID 70667790
(1R,5S)-4-hydroxy-3-[2-methyl-5-[4-(trifluoromethyl)phenyl]phenyl]bicyclo[3.2.1]oct-3-en-2-one
CID 70667791
(1R,5S)-4-hydroxy-3-[2-methyl-5-[3-(trifluoromethyl)phenyl]phenyl]bicyclo[3.2.1]oct-3-en-2-one
CID 70667792

Frequently Asked Questions

What is the IUPAC name of 3-[[2,3-dimethyl-4-(trifluoromethyl)phenyl]-hydroxymethylidene]bicyclo[3.2.1]octane-2,4-dione?
The IUPAC name of 3-[[2,3-dimethyl-4-(trifluoromethyl)phenyl]-hydroxymethylidene]bicyclo[3.2.1]octane-2,4-dione (CID 58060982) is 3-[[2,3-dimethyl-4-(trifluoromethyl)phenyl]-hydroxymethylidene]bicyclo[3.2.1]octane-2,4-dione.
What is the SMILES notation for 3-[[2,3-dimethyl-4-(trifluoromethyl)phenyl]-hydroxymethylidene]bicyclo[3.2.1]octane-2,4-dione?
The canonical SMILES for 3-[[2,3-dimethyl-4-(trifluoromethyl)phenyl]-hydroxymethylidene]bicyclo[3.2.1]octane-2,4-dione is Cc1c(C(O)=C2C(=O)C3CCC(C3)C2=O)ccc(C(F)(F)F)c1C.
What is the InChIKey of 3-[[2,3-dimethyl-4-(trifluoromethyl)phenyl]-hydroxymethylidene]bicyclo[3.2.1]octane-2,4-dione?
The InChIKey is MGWBREKXNLJJAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3O3/c1-8-9(2)13(18(19,20)21)6-5-12(8)17(24)14-15(22)10-3-4-11(7-10)16(14)23/h5-6,10-11,24H,3-4,7H2,1-2H3.
What are the key properties of 3-[[2,3-dimethyl-4-(trifluoromethyl)phenyl]-hydroxymethylidene]bicyclo[3.2.1]octane-2,4-dione?
3-[[2,3-dimethyl-4-(trifluoromethyl)phenyl]-hydroxymethylidene]bicyclo[3.2.1]octane-2,4-dione has a molecular weight of 338.33 g/mol, XLogP of 4.16, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2,3-dimethyl-4-(trifluoromethyl)phenyl]-hydroxymethylidene]bicyclo[3.2.1]octane-2,4-dione is sourced from PubChem (CID 58060982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).