3,3-dimethyl-2-oxo-N-[3-(trifluoromethyl)phenyl]bicyclo[2.2.1]heptane-1-carboxamide

C17H18F3NO2 — CID 2950043

IUPAC3,3-dimethyl-2-oxo-N-[3-(trifluoromethyl)phenyl]bicyclo[2.2.1]heptane-1-carboxamide
SMILESCC1(C)C(=O)C2(C(=O)Nc3cccc(C(F)(F)F)c3)CCC1C2
InChIInChI=1S/C17H18F3NO2/c1-15(2)11-6-7-16(9-11,13(15)22)14(23)21-12-5-3-4-10(8-12)17(18,19)20/h3-5,8,11H,6-7,9H2,1-2H3,(H,21,23)
InChIKeyHYKBGASCLFWFJV-UHFFFAOYSA-N
MW325.33 g/mol
LogP4.04
Rot. Bonds2

About 3,3-dimethyl-2-oxo-N-[3-(trifluoromethyl)phenyl]bicyclo[2.2.1]heptane-1-carboxamide

3,3-dimethyl-2-oxo-N-[3-(trifluoromethyl)phenyl]bicyclo[2.2.1]heptane-1-carboxamide (PubChem CID 2950043) has the molecular formula C17H18F3NO2 and a molecular weight of 325.33 g/mol. Its IUPAC name is 3,3-dimethyl-2-oxo-N-[3-(trifluoromethyl)phenyl]bicyclo[2.2.1]heptane-1-carboxamide.

Molecular Properties

Compound Name3,3-dimethyl-2-oxo-N-[3-(trifluoromethyl)phenyl]bicyclo[2.2.1]heptane-1-carboxamide
PubChem CID2950043
Molecular FormulaC17H18F3NO2
Molecular Weight325.33 g/mol
Exact Mass325.13
IUPAC Name3,3-dimethyl-2-oxo-N-[3-(trifluoromethyl)phenyl]bicyclo[2.2.1]heptane-1-carboxamide
SMILESCC1(C)C(=O)C2(C(=O)Nc3cccc(C(F)(F)F)c3)CCC1C2
InChIInChI=1S/C17H18F3NO2/c1-15(2)11-6-7-16(9-11,13(15)22)14(23)21-12-5-3-4-10(8-12)17(18,19)20/h3-5,8,11H,6-7,9H2,1-2H3,(H,21,23)
InChIKeyHYKBGASCLFWFJV-UHFFFAOYSA-N
XLogP4.04
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.33
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2-oxo-N-[3-(trifluoromethyl)phenyl]bicyclo[2.2.1]heptane-1-carboxamide?
The IUPAC name of 3,3-dimethyl-2-oxo-N-[3-(trifluoromethyl)phenyl]bicyclo[2.2.1]heptane-1-carboxamide (CID 2950043) is 3,3-dimethyl-2-oxo-N-[3-(trifluoromethyl)phenyl]bicyclo[2.2.1]heptane-1-carboxamide.
What is the SMILES notation for 3,3-dimethyl-2-oxo-N-[3-(trifluoromethyl)phenyl]bicyclo[2.2.1]heptane-1-carboxamide?
The canonical SMILES for 3,3-dimethyl-2-oxo-N-[3-(trifluoromethyl)phenyl]bicyclo[2.2.1]heptane-1-carboxamide is CC1(C)C(=O)C2(C(=O)Nc3cccc(C(F)(F)F)c3)CCC1C2.
What is the InChIKey of 3,3-dimethyl-2-oxo-N-[3-(trifluoromethyl)phenyl]bicyclo[2.2.1]heptane-1-carboxamide?
The InChIKey is HYKBGASCLFWFJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3NO2/c1-15(2)11-6-7-16(9-11,13(15)22)14(23)21-12-5-3-4-10(8-12)17(18,19)20/h3-5,8,11H,6-7,9H2,1-2H3,(H,21,23).
What are the key properties of 3,3-dimethyl-2-oxo-N-[3-(trifluoromethyl)phenyl]bicyclo[2.2.1]heptane-1-carboxamide?
3,3-dimethyl-2-oxo-N-[3-(trifluoromethyl)phenyl]bicyclo[2.2.1]heptane-1-carboxamide has a molecular weight of 325.33 g/mol, XLogP of 4.04, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2-oxo-N-[3-(trifluoromethyl)phenyl]bicyclo[2.2.1]heptane-1-carboxamide is sourced from PubChem (CID 2950043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).