3-[2-methoxy-4-prop-1-ynyl-6-(trifluoromethyl)phenyl]bicyclo[3.2.1]octane-2,4-dione

C19H17F3O3 — CID 118610808

IUPAC3-[2-methoxy-4-prop-1-ynyl-6-(trifluoromethyl)phenyl]bicyclo[3.2.1]octane-2,4-dione
SMILESCC#Cc1cc(OC)c(C2C(=O)C3CCC(C3)C2=O)c(C(F)(F)F)c1
InChIInChI=1S/C19H17F3O3/c1-3-4-10-7-13(19(20,21)22)15(14(8-10)25-2)16-17(23)11-5-6-12(9-11)18(16)24/h7-8,11-12,16H,5-6,9H2,1-2H3
InChIKeyXYHQWERRPVUZDR-UHFFFAOYSA-N
MW350.34 g/mol
LogP3.74
Rot. Bonds2

About 3-[2-methoxy-4-prop-1-ynyl-6-(trifluoromethyl)phenyl]bicyclo[3.2.1]octane-2,4-dione

3-[2-methoxy-4-prop-1-ynyl-6-(trifluoromethyl)phenyl]bicyclo[3.2.1]octane-2,4-dione (PubChem CID 118610808) has the molecular formula C19H17F3O3 and a molecular weight of 350.34 g/mol. Its IUPAC name is 3-[2-methoxy-4-prop-1-ynyl-6-(trifluoromethyl)phenyl]bicyclo[3.2.1]octane-2,4-dione.

Molecular Properties

Compound Name3-[2-methoxy-4-prop-1-ynyl-6-(trifluoromethyl)phenyl]bicyclo[3.2.1]octane-2,4-dione
PubChem CID118610808
Molecular FormulaC19H17F3O3
Molecular Weight350.34 g/mol
Exact Mass350.11
IUPAC Name3-[2-methoxy-4-prop-1-ynyl-6-(trifluoromethyl)phenyl]bicyclo[3.2.1]octane-2,4-dione
SMILESCC#Cc1cc(OC)c(C2C(=O)C3CCC(C3)C2=O)c(C(F)(F)F)c1
InChIInChI=1S/C19H17F3O3/c1-3-4-10-7-13(19(20,21)22)15(14(8-10)25-2)16-17(23)11-5-6-12(9-11)18(16)24/h7-8,11-12,16H,5-6,9H2,1-2H3
InChIKeyXYHQWERRPVUZDR-UHFFFAOYSA-N
XLogP3.74
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.34
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-methoxy-4-prop-1-ynyl-6-(trifluoromethyl)phenyl]bicyclo[3.2.1]octane-2,4-dione?
The IUPAC name of 3-[2-methoxy-4-prop-1-ynyl-6-(trifluoromethyl)phenyl]bicyclo[3.2.1]octane-2,4-dione (CID 118610808) is 3-[2-methoxy-4-prop-1-ynyl-6-(trifluoromethyl)phenyl]bicyclo[3.2.1]octane-2,4-dione.
What is the SMILES notation for 3-[2-methoxy-4-prop-1-ynyl-6-(trifluoromethyl)phenyl]bicyclo[3.2.1]octane-2,4-dione?
The canonical SMILES for 3-[2-methoxy-4-prop-1-ynyl-6-(trifluoromethyl)phenyl]bicyclo[3.2.1]octane-2,4-dione is CC#Cc1cc(OC)c(C2C(=O)C3CCC(C3)C2=O)c(C(F)(F)F)c1.
What is the InChIKey of 3-[2-methoxy-4-prop-1-ynyl-6-(trifluoromethyl)phenyl]bicyclo[3.2.1]octane-2,4-dione?
The InChIKey is XYHQWERRPVUZDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3O3/c1-3-4-10-7-13(19(20,21)22)15(14(8-10)25-2)16-17(23)11-5-6-12(9-11)18(16)24/h7-8,11-12,16H,5-6,9H2,1-2H3.
What are the key properties of 3-[2-methoxy-4-prop-1-ynyl-6-(trifluoromethyl)phenyl]bicyclo[3.2.1]octane-2,4-dione?
3-[2-methoxy-4-prop-1-ynyl-6-(trifluoromethyl)phenyl]bicyclo[3.2.1]octane-2,4-dione has a molecular weight of 350.34 g/mol, XLogP of 3.74, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methoxy-4-prop-1-ynyl-6-(trifluoromethyl)phenyl]bicyclo[3.2.1]octane-2,4-dione is sourced from PubChem (CID 118610808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).