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

C18H18F3NO3 — CID 2950660

IUPAC4,7,7-trimethyl-2,3-dioxo-N-[2-(trifluoromethyl)phenyl]bicyclo[2.2.1]heptane-1-carboxamide
SMILESCC12CCC(C(=O)Nc3ccccc3C(F)(F)F)(C(=O)C1=O)C2(C)C
InChIInChI=1S/C18H18F3NO3/c1-15(2)16(3)8-9-17(15,13(24)12(16)23)14(25)22-11-7-5-4-6-10(11)18(19,20)21/h4-7H,8-9H2,1-3H3,(H,22,25)
InChIKeyQEGGLVTYRCAVMP-UHFFFAOYSA-N
MW353.34 g/mol
LogP3.61
Rot. Bonds2

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

4,7,7-trimethyl-2,3-dioxo-N-[2-(trifluoromethyl)phenyl]bicyclo[2.2.1]heptane-1-carboxamide (PubChem CID 2950660) has the molecular formula C18H18F3NO3 and a molecular weight of 353.34 g/mol. Its IUPAC name is 4,7,7-trimethyl-2,3-dioxo-N-[2-(trifluoromethyl)phenyl]bicyclo[2.2.1]heptane-1-carboxamide.

Molecular Properties

Compound Name4,7,7-trimethyl-2,3-dioxo-N-[2-(trifluoromethyl)phenyl]bicyclo[2.2.1]heptane-1-carboxamide
PubChem CID2950660
Molecular FormulaC18H18F3NO3
Molecular Weight353.34 g/mol
Exact Mass353.12
IUPAC Name4,7,7-trimethyl-2,3-dioxo-N-[2-(trifluoromethyl)phenyl]bicyclo[2.2.1]heptane-1-carboxamide
SMILESCC12CCC(C(=O)Nc3ccccc3C(F)(F)F)(C(=O)C1=O)C2(C)C
InChIInChI=1S/C18H18F3NO3/c1-15(2)16(3)8-9-17(15,13(24)12(16)23)14(25)22-11-7-5-4-6-10(11)18(19,20)21/h4-7H,8-9H2,1-3H3,(H,22,25)
InChIKeyQEGGLVTYRCAVMP-UHFFFAOYSA-N
XLogP3.61
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.34
LogP ≤ 53.61
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'}

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Frequently Asked Questions

What is the IUPAC name of 4,7,7-trimethyl-2,3-dioxo-N-[2-(trifluoromethyl)phenyl]bicyclo[2.2.1]heptane-1-carboxamide?
The IUPAC name of 4,7,7-trimethyl-2,3-dioxo-N-[2-(trifluoromethyl)phenyl]bicyclo[2.2.1]heptane-1-carboxamide (CID 2950660) is 4,7,7-trimethyl-2,3-dioxo-N-[2-(trifluoromethyl)phenyl]bicyclo[2.2.1]heptane-1-carboxamide.
What is the SMILES notation for 4,7,7-trimethyl-2,3-dioxo-N-[2-(trifluoromethyl)phenyl]bicyclo[2.2.1]heptane-1-carboxamide?
The canonical SMILES for 4,7,7-trimethyl-2,3-dioxo-N-[2-(trifluoromethyl)phenyl]bicyclo[2.2.1]heptane-1-carboxamide is CC12CCC(C(=O)Nc3ccccc3C(F)(F)F)(C(=O)C1=O)C2(C)C.
What is the InChIKey of 4,7,7-trimethyl-2,3-dioxo-N-[2-(trifluoromethyl)phenyl]bicyclo[2.2.1]heptane-1-carboxamide?
The InChIKey is QEGGLVTYRCAVMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3NO3/c1-15(2)16(3)8-9-17(15,13(24)12(16)23)14(25)22-11-7-5-4-6-10(11)18(19,20)21/h4-7H,8-9H2,1-3H3,(H,22,25).
What are the key properties of 4,7,7-trimethyl-2,3-dioxo-N-[2-(trifluoromethyl)phenyl]bicyclo[2.2.1]heptane-1-carboxamide?
4,7,7-trimethyl-2,3-dioxo-N-[2-(trifluoromethyl)phenyl]bicyclo[2.2.1]heptane-1-carboxamide has a molecular weight of 353.34 g/mol, XLogP of 3.61, 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-(trifluoromethyl)phenyl]bicyclo[2.2.1]heptane-1-carboxamide is sourced from PubChem (CID 2950660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).