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

C18H20F3NO2 — CID 2971748

IUPAC4,7,7-trimethyl-3-oxo-N-[2-(trifluoromethyl)phenyl]bicyclo[2.2.1]heptane-1-carboxamide
SMILESCC12CCC(C(=O)Nc3ccccc3C(F)(F)F)(CC1=O)C2(C)C
InChIInChI=1S/C18H20F3NO2/c1-15(2)16(3)8-9-17(15,10-13(16)23)14(24)22-12-7-5-4-6-11(12)18(19,20)21/h4-7H,8-10H2,1-3H3,(H,22,24)
InChIKeyMUGZYQVSRITIFW-UHFFFAOYSA-N
MW339.36 g/mol
LogP4.43
Rot. Bonds2

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

4,7,7-trimethyl-3-oxo-N-[2-(trifluoromethyl)phenyl]bicyclo[2.2.1]heptane-1-carboxamide (PubChem CID 2971748) has the molecular formula C18H20F3NO2 and a molecular weight of 339.36 g/mol. Its IUPAC name is 4,7,7-trimethyl-3-oxo-N-[2-(trifluoromethyl)phenyl]bicyclo[2.2.1]heptane-1-carboxamide.

Molecular Properties

Compound Name4,7,7-trimethyl-3-oxo-N-[2-(trifluoromethyl)phenyl]bicyclo[2.2.1]heptane-1-carboxamide
PubChem CID2971748
Molecular FormulaC18H20F3NO2
Molecular Weight339.36 g/mol
Exact Mass339.14
IUPAC Name4,7,7-trimethyl-3-oxo-N-[2-(trifluoromethyl)phenyl]bicyclo[2.2.1]heptane-1-carboxamide
SMILESCC12CCC(C(=O)Nc3ccccc3C(F)(F)F)(CC1=O)C2(C)C
InChIInChI=1S/C18H20F3NO2/c1-15(2)16(3)8-9-17(15,10-13(16)23)14(24)22-12-7-5-4-6-11(12)18(19,20)21/h4-7H,8-10H2,1-3H3,(H,22,24)
InChIKeyMUGZYQVSRITIFW-UHFFFAOYSA-N
XLogP4.43
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.36
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,7,7-trimethyl-3-oxo-N-[2-(trifluoromethyl)phenyl]bicyclo[2.2.1]heptane-1-carboxamide?
The IUPAC name of 4,7,7-trimethyl-3-oxo-N-[2-(trifluoromethyl)phenyl]bicyclo[2.2.1]heptane-1-carboxamide (CID 2971748) is 4,7,7-trimethyl-3-oxo-N-[2-(trifluoromethyl)phenyl]bicyclo[2.2.1]heptane-1-carboxamide.
What is the SMILES notation for 4,7,7-trimethyl-3-oxo-N-[2-(trifluoromethyl)phenyl]bicyclo[2.2.1]heptane-1-carboxamide?
The canonical SMILES for 4,7,7-trimethyl-3-oxo-N-[2-(trifluoromethyl)phenyl]bicyclo[2.2.1]heptane-1-carboxamide is CC12CCC(C(=O)Nc3ccccc3C(F)(F)F)(CC1=O)C2(C)C.
What is the InChIKey of 4,7,7-trimethyl-3-oxo-N-[2-(trifluoromethyl)phenyl]bicyclo[2.2.1]heptane-1-carboxamide?
The InChIKey is MUGZYQVSRITIFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3NO2/c1-15(2)16(3)8-9-17(15,10-13(16)23)14(24)22-12-7-5-4-6-11(12)18(19,20)21/h4-7H,8-10H2,1-3H3,(H,22,24).
What are the key properties of 4,7,7-trimethyl-3-oxo-N-[2-(trifluoromethyl)phenyl]bicyclo[2.2.1]heptane-1-carboxamide?
4,7,7-trimethyl-3-oxo-N-[2-(trifluoromethyl)phenyl]bicyclo[2.2.1]heptane-1-carboxamide has a molecular weight of 339.36 g/mol, XLogP of 4.43, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7,7-trimethyl-3-oxo-N-[2-(trifluoromethyl)phenyl]bicyclo[2.2.1]heptane-1-carboxamide is sourced from PubChem (CID 2971748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).