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

C19H16ClF3O3 — CID 90239256

IUPAC3-[2-chloro-4-prop-1-ynyl-6-(2,2,2-trifluoroethoxy)phenyl]bicyclo[3.2.1]octane-2,4-dione
SMILESCC#Cc1cc(Cl)c(C2C(=O)C3CCC(C3)C2=O)c(OCC(F)(F)F)c1
InChIInChI=1S/C19H16ClF3O3/c1-2-3-10-6-13(20)15(14(7-10)26-9-19(21,22)23)16-17(24)11-4-5-12(8-11)18(16)25/h6-7,11-12,16H,4-5,8-9H2,1H3
InChIKeyNTSYTUDNIDOGGO-UHFFFAOYSA-N
MW384.78 g/mol
LogP4.30
Rot. Bonds3

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

3-[2-chloro-4-prop-1-ynyl-6-(2,2,2-trifluoroethoxy)phenyl]bicyclo[3.2.1]octane-2,4-dione (PubChem CID 90239256) has the molecular formula C19H16ClF3O3 and a molecular weight of 384.78 g/mol. Its IUPAC name is 3-[2-chloro-4-prop-1-ynyl-6-(2,2,2-trifluoroethoxy)phenyl]bicyclo[3.2.1]octane-2,4-dione.

Molecular Properties

Compound Name3-[2-chloro-4-prop-1-ynyl-6-(2,2,2-trifluoroethoxy)phenyl]bicyclo[3.2.1]octane-2,4-dione
PubChem CID90239256
Molecular FormulaC19H16ClF3O3
Molecular Weight384.78 g/mol
Exact Mass384.07
IUPAC Name3-[2-chloro-4-prop-1-ynyl-6-(2,2,2-trifluoroethoxy)phenyl]bicyclo[3.2.1]octane-2,4-dione
SMILESCC#Cc1cc(Cl)c(C2C(=O)C3CCC(C3)C2=O)c(OCC(F)(F)F)c1
InChIInChI=1S/C19H16ClF3O3/c1-2-3-10-6-13(20)15(14(7-10)26-9-19(21,22)23)16-17(24)11-4-5-12(8-11)18(16)25/h6-7,11-12,16H,4-5,8-9H2,1H3
InChIKeyNTSYTUDNIDOGGO-UHFFFAOYSA-N
XLogP4.30
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.78
LogP ≤ 54.30
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-chloro-4-prop-1-ynyl-6-(2,2,2-trifluoroethoxy)phenyl]bicyclo[3.2.1]octane-2,4-dione?
The IUPAC name of 3-[2-chloro-4-prop-1-ynyl-6-(2,2,2-trifluoroethoxy)phenyl]bicyclo[3.2.1]octane-2,4-dione (CID 90239256) is 3-[2-chloro-4-prop-1-ynyl-6-(2,2,2-trifluoroethoxy)phenyl]bicyclo[3.2.1]octane-2,4-dione.
What is the SMILES notation for 3-[2-chloro-4-prop-1-ynyl-6-(2,2,2-trifluoroethoxy)phenyl]bicyclo[3.2.1]octane-2,4-dione?
The canonical SMILES for 3-[2-chloro-4-prop-1-ynyl-6-(2,2,2-trifluoroethoxy)phenyl]bicyclo[3.2.1]octane-2,4-dione is CC#Cc1cc(Cl)c(C2C(=O)C3CCC(C3)C2=O)c(OCC(F)(F)F)c1.
What is the InChIKey of 3-[2-chloro-4-prop-1-ynyl-6-(2,2,2-trifluoroethoxy)phenyl]bicyclo[3.2.1]octane-2,4-dione?
The InChIKey is NTSYTUDNIDOGGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClF3O3/c1-2-3-10-6-13(20)15(14(7-10)26-9-19(21,22)23)16-17(24)11-4-5-12(8-11)18(16)25/h6-7,11-12,16H,4-5,8-9H2,1H3.
What are the key properties of 3-[2-chloro-4-prop-1-ynyl-6-(2,2,2-trifluoroethoxy)phenyl]bicyclo[3.2.1]octane-2,4-dione?
3-[2-chloro-4-prop-1-ynyl-6-(2,2,2-trifluoroethoxy)phenyl]bicyclo[3.2.1]octane-2,4-dione has a molecular weight of 384.78 g/mol, XLogP of 4.30, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-4-prop-1-ynyl-6-(2,2,2-trifluoroethoxy)phenyl]bicyclo[3.2.1]octane-2,4-dione is sourced from PubChem (CID 90239256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).