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

C13H17BrF3NO2 — CID 4730656

IUPAC2-bromo-4,7,7-trimethyl-3-oxo-N-(2,2,2-trifluoroethyl)bicyclo[2.2.1]heptane-1-carboxamide
SMILESCC12CCC(C(=O)NCC(F)(F)F)(C(Br)C1=O)C2(C)C
InChIInChI=1S/C13H17BrF3NO2/c1-10(2)11(3)4-5-12(10,7(14)8(11)19)9(20)18-6-13(15,16)17/h7H,4-6H2,1-3H3,(H,18,20)
InChIKeyXPYVXBMOLCPOGB-UHFFFAOYSA-N
MW356.18 g/mol
LogP2.82
Rot. Bonds2

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

2-bromo-4,7,7-trimethyl-3-oxo-N-(2,2,2-trifluoroethyl)bicyclo[2.2.1]heptane-1-carboxamide (PubChem CID 4730656) has the molecular formula C13H17BrF3NO2 and a molecular weight of 356.18 g/mol. Its IUPAC name is 2-bromo-4,7,7-trimethyl-3-oxo-N-(2,2,2-trifluoroethyl)bicyclo[2.2.1]heptane-1-carboxamide.

Molecular Properties

Compound Name2-bromo-4,7,7-trimethyl-3-oxo-N-(2,2,2-trifluoroethyl)bicyclo[2.2.1]heptane-1-carboxamide
PubChem CID4730656
Molecular FormulaC13H17BrF3NO2
Molecular Weight356.18 g/mol
Exact Mass355.04
IUPAC Name2-bromo-4,7,7-trimethyl-3-oxo-N-(2,2,2-trifluoroethyl)bicyclo[2.2.1]heptane-1-carboxamide
SMILESCC12CCC(C(=O)NCC(F)(F)F)(C(Br)C1=O)C2(C)C
InChIInChI=1S/C13H17BrF3NO2/c1-10(2)11(3)4-5-12(10,7(14)8(11)19)9(20)18-6-13(15,16)17/h7H,4-6H2,1-3H3,(H,18,20)
InChIKeyXPYVXBMOLCPOGB-UHFFFAOYSA-N
XLogP2.82
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.18
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4,7,7-trimethyl-3-oxo-N-(2,2,2-trifluoroethyl)bicyclo[2.2.1]heptane-1-carboxamide?
The IUPAC name of 2-bromo-4,7,7-trimethyl-3-oxo-N-(2,2,2-trifluoroethyl)bicyclo[2.2.1]heptane-1-carboxamide (CID 4730656) is 2-bromo-4,7,7-trimethyl-3-oxo-N-(2,2,2-trifluoroethyl)bicyclo[2.2.1]heptane-1-carboxamide.
What is the SMILES notation for 2-bromo-4,7,7-trimethyl-3-oxo-N-(2,2,2-trifluoroethyl)bicyclo[2.2.1]heptane-1-carboxamide?
The canonical SMILES for 2-bromo-4,7,7-trimethyl-3-oxo-N-(2,2,2-trifluoroethyl)bicyclo[2.2.1]heptane-1-carboxamide is CC12CCC(C(=O)NCC(F)(F)F)(C(Br)C1=O)C2(C)C.
What is the InChIKey of 2-bromo-4,7,7-trimethyl-3-oxo-N-(2,2,2-trifluoroethyl)bicyclo[2.2.1]heptane-1-carboxamide?
The InChIKey is XPYVXBMOLCPOGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrF3NO2/c1-10(2)11(3)4-5-12(10,7(14)8(11)19)9(20)18-6-13(15,16)17/h7H,4-6H2,1-3H3,(H,18,20).
What are the key properties of 2-bromo-4,7,7-trimethyl-3-oxo-N-(2,2,2-trifluoroethyl)bicyclo[2.2.1]heptane-1-carboxamide?
2-bromo-4,7,7-trimethyl-3-oxo-N-(2,2,2-trifluoroethyl)bicyclo[2.2.1]heptane-1-carboxamide has a molecular weight of 356.18 g/mol, XLogP of 2.82, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4,7,7-trimethyl-3-oxo-N-(2,2,2-trifluoroethyl)bicyclo[2.2.1]heptane-1-carboxamide is sourced from PubChem (CID 4730656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).