2,2,2-trifluoroethyl 3-iodo-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate

C10H11F3INO2 — CID 129269757

IUPAC2,2,2-trifluoroethyl 3-iodo-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
SMILESO=C(OCC(F)(F)F)N1C2C=C(I)CC1CC2
InChIInChI=1S/C10H11F3INO2/c11-10(12,13)5-17-9(16)15-7-1-2-8(15)4-6(14)3-7/h3,7-8H,1-2,4-5H2
InChIKeyQFYSWLGAXNWDLH-UHFFFAOYSA-N
MW361.10 g/mol
LogP3.24
Rot. Bonds1

About 2,2,2-trifluoroethyl 3-iodo-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate

2,2,2-trifluoroethyl 3-iodo-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate (PubChem CID 129269757) has the molecular formula C10H11F3INO2 and a molecular weight of 361.10 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 3-iodo-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 3-iodo-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
PubChem CID129269757
Molecular FormulaC10H11F3INO2
Molecular Weight361.10 g/mol
Exact Mass360.98
IUPAC Name2,2,2-trifluoroethyl 3-iodo-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
SMILESO=C(OCC(F)(F)F)N1C2C=C(I)CC1CC2
InChIInChI=1S/C10H11F3INO2/c11-10(12,13)5-17-9(16)15-7-1-2-8(15)4-6(14)3-7/h3,7-8H,1-2,4-5H2
InChIKeyQFYSWLGAXNWDLH-UHFFFAOYSA-N
XLogP3.24
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.10
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 556818
2,2,2-trifluoroethyl (2S)-2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyrrolidine-1-carboxylate
CID 130357112
Ethane;2,2,2-trifluoroethyl 3-methyl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 145332357
ethyl (2S)-2-[(E)-3,3,3-trifluoroprop-1-enyl]pyrrolidine-1-carboxylate
CID 101350599
2,2,2-Trifluoroethyl 3-methyl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 145332358
ethyl (1S,5S)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 21824391

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 3-iodo-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The IUPAC name of 2,2,2-trifluoroethyl 3-iodo-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate (CID 129269757) is 2,2,2-trifluoroethyl 3-iodo-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate.
What is the SMILES notation for 2,2,2-trifluoroethyl 3-iodo-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The canonical SMILES for 2,2,2-trifluoroethyl 3-iodo-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate is O=C(OCC(F)(F)F)N1C2C=C(I)CC1CC2.
What is the InChIKey of 2,2,2-trifluoroethyl 3-iodo-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The InChIKey is QFYSWLGAXNWDLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3INO2/c11-10(12,13)5-17-9(16)15-7-1-2-8(15)4-6(14)3-7/h3,7-8H,1-2,4-5H2.
What are the key properties of 2,2,2-trifluoroethyl 3-iodo-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
2,2,2-trifluoroethyl 3-iodo-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate has a molecular weight of 361.10 g/mol, XLogP of 3.24, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 3-iodo-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate is sourced from PubChem (CID 129269757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).