3-formyl-N-methyl-N-(trifluoromethylsulfanyloxy)bicyclo[2.2.1]hept-5-ene-2-carboxamide

C11H12F3NO3S — CID 143963192

IUPAC3-formyl-N-methyl-N-(trifluoromethylsulfanyloxy)bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESCN(OSC(F)(F)F)C(=O)C1C2C=CC(C2)C1C=O
InChIInChI=1S/C11H12F3NO3S/c1-15(18-19-11(12,13)14)10(17)9-7-3-2-6(4-7)8(9)5-16/h2-3,5-9H,4H2,1H3
InChIKeyLDXBZXGVPCKVBI-UHFFFAOYSA-N
MW295.28 g/mol
LogP2.18
Rot. Bonds4

About 3-formyl-N-methyl-N-(trifluoromethylsulfanyloxy)bicyclo[2.2.1]hept-5-ene-2-carboxamide

3-formyl-N-methyl-N-(trifluoromethylsulfanyloxy)bicyclo[2.2.1]hept-5-ene-2-carboxamide (PubChem CID 143963192) has the molecular formula C11H12F3NO3S and a molecular weight of 295.28 g/mol. Its IUPAC name is 3-formyl-N-methyl-N-(trifluoromethylsulfanyloxy)bicyclo[2.2.1]hept-5-ene-2-carboxamide.

Molecular Properties

Compound Name3-formyl-N-methyl-N-(trifluoromethylsulfanyloxy)bicyclo[2.2.1]hept-5-ene-2-carboxamide
PubChem CID143963192
Molecular FormulaC11H12F3NO3S
Molecular Weight295.28 g/mol
Exact Mass295.05
IUPAC Name3-formyl-N-methyl-N-(trifluoromethylsulfanyloxy)bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESCN(OSC(F)(F)F)C(=O)C1C2C=CC(C2)C1C=O
InChIInChI=1S/C11H12F3NO3S/c1-15(18-19-11(12,13)14)10(17)9-7-3-2-6(4-7)8(9)5-16/h2-3,5-9H,4H2,1H3
InChIKeyLDXBZXGVPCKVBI-UHFFFAOYSA-N
XLogP2.18
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.28
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-formyl-N-methyl-N-(trifluoromethylsulfanyloxy)bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The IUPAC name of 3-formyl-N-methyl-N-(trifluoromethylsulfanyloxy)bicyclo[2.2.1]hept-5-ene-2-carboxamide (CID 143963192) is 3-formyl-N-methyl-N-(trifluoromethylsulfanyloxy)bicyclo[2.2.1]hept-5-ene-2-carboxamide.
What is the SMILES notation for 3-formyl-N-methyl-N-(trifluoromethylsulfanyloxy)bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The canonical SMILES for 3-formyl-N-methyl-N-(trifluoromethylsulfanyloxy)bicyclo[2.2.1]hept-5-ene-2-carboxamide is CN(OSC(F)(F)F)C(=O)C1C2C=CC(C2)C1C=O.
What is the InChIKey of 3-formyl-N-methyl-N-(trifluoromethylsulfanyloxy)bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The InChIKey is LDXBZXGVPCKVBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO3S/c1-15(18-19-11(12,13)14)10(17)9-7-3-2-6(4-7)8(9)5-16/h2-3,5-9H,4H2,1H3.
What are the key properties of 3-formyl-N-methyl-N-(trifluoromethylsulfanyloxy)bicyclo[2.2.1]hept-5-ene-2-carboxamide?
3-formyl-N-methyl-N-(trifluoromethylsulfanyloxy)bicyclo[2.2.1]hept-5-ene-2-carboxamide has a molecular weight of 295.28 g/mol, XLogP of 2.18, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-formyl-N-methyl-N-(trifluoromethylsulfanyloxy)bicyclo[2.2.1]hept-5-ene-2-carboxamide is sourced from PubChem (CID 143963192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).