4,7,7-trimethyl-2,3-dioxo-N-(2,2,2-trifluoroethyl)bicyclo[2.2.1]heptane-1-carboxamide

C13H16F3NO3 — CID 2942182

IUPAC4,7,7-trimethyl-2,3-dioxo-N-(2,2,2-trifluoroethyl)bicyclo[2.2.1]heptane-1-carboxamide
SMILESCC12CCC(C(=O)NCC(F)(F)F)(C(=O)C1=O)C2(C)C
InChIInChI=1S/C13H16F3NO3/c1-10(2)11(3)4-5-12(10,8(19)7(11)18)9(20)17-6-13(14,15)16/h4-6H2,1-3H3,(H,17,20)
InChIKeyJIGQWECNHDRQHO-UHFFFAOYSA-N
MW291.27 g/mol
LogP1.63
Rot. Bonds2

About 4,7,7-trimethyl-2,3-dioxo-N-(2,2,2-trifluoroethyl)bicyclo[2.2.1]heptane-1-carboxamide

4,7,7-trimethyl-2,3-dioxo-N-(2,2,2-trifluoroethyl)bicyclo[2.2.1]heptane-1-carboxamide (PubChem CID 2942182) has the molecular formula C13H16F3NO3 and a molecular weight of 291.27 g/mol. Its IUPAC name is 4,7,7-trimethyl-2,3-dioxo-N-(2,2,2-trifluoroethyl)bicyclo[2.2.1]heptane-1-carboxamide.

Molecular Properties

Compound Name4,7,7-trimethyl-2,3-dioxo-N-(2,2,2-trifluoroethyl)bicyclo[2.2.1]heptane-1-carboxamide
PubChem CID2942182
Molecular FormulaC13H16F3NO3
Molecular Weight291.27 g/mol
Exact Mass291.11
IUPAC Name4,7,7-trimethyl-2,3-dioxo-N-(2,2,2-trifluoroethyl)bicyclo[2.2.1]heptane-1-carboxamide
SMILESCC12CCC(C(=O)NCC(F)(F)F)(C(=O)C1=O)C2(C)C
InChIInChI=1S/C13H16F3NO3/c1-10(2)11(3)4-5-12(10,8(19)7(11)18)9(20)17-6-13(14,15)16/h4-6H2,1-3H3,(H,17,20)
InChIKeyJIGQWECNHDRQHO-UHFFFAOYSA-N
XLogP1.63
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 4,7,7-trimethyl-2,3-dioxo-N-(2,2,2-trifluoroethyl)bicyclo[2.2.1]heptane-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4,7,7-trimethyl-2,3-dioxo-N-(2,2,2-trifluoroethyl)bicyclo[2.2.1]heptane-1-carboxamide?
The IUPAC name of 4,7,7-trimethyl-2,3-dioxo-N-(2,2,2-trifluoroethyl)bicyclo[2.2.1]heptane-1-carboxamide (CID 2942182) is 4,7,7-trimethyl-2,3-dioxo-N-(2,2,2-trifluoroethyl)bicyclo[2.2.1]heptane-1-carboxamide.
What is the SMILES notation for 4,7,7-trimethyl-2,3-dioxo-N-(2,2,2-trifluoroethyl)bicyclo[2.2.1]heptane-1-carboxamide?
The canonical SMILES for 4,7,7-trimethyl-2,3-dioxo-N-(2,2,2-trifluoroethyl)bicyclo[2.2.1]heptane-1-carboxamide is CC12CCC(C(=O)NCC(F)(F)F)(C(=O)C1=O)C2(C)C.
What is the InChIKey of 4,7,7-trimethyl-2,3-dioxo-N-(2,2,2-trifluoroethyl)bicyclo[2.2.1]heptane-1-carboxamide?
The InChIKey is JIGQWECNHDRQHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO3/c1-10(2)11(3)4-5-12(10,8(19)7(11)18)9(20)17-6-13(14,15)16/h4-6H2,1-3H3,(H,17,20).
What are the key properties of 4,7,7-trimethyl-2,3-dioxo-N-(2,2,2-trifluoroethyl)bicyclo[2.2.1]heptane-1-carboxamide?
4,7,7-trimethyl-2,3-dioxo-N-(2,2,2-trifluoroethyl)bicyclo[2.2.1]heptane-1-carboxamide has a molecular weight of 291.27 g/mol, XLogP of 1.63, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7,7-trimethyl-2,3-dioxo-N-(2,2,2-trifluoroethyl)bicyclo[2.2.1]heptane-1-carboxamide is sourced from PubChem (CID 2942182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).