ethyl 3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate

C11H11F6NO2 — CID 548808

IUPACethyl 3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCCOC(=O)N1C2C=CC(C2)C1(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H11F6NO2/c1-2-20-8(19)18-7-4-3-6(5-7)9(18,10(12,13)14)11(15,16)17/h3-4,6-7H,2,5H2,1H3
InChIKeyHQCXVLCNAOTGTG-UHFFFAOYSA-N
MW303.20 g/mol
LogP3.27
Rot. Bonds1

About ethyl 3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate

ethyl 3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 548808) has the molecular formula C11H11F6NO2 and a molecular weight of 303.20 g/mol. Its IUPAC name is ethyl 3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID548808
Molecular FormulaC11H11F6NO2
Molecular Weight303.20 g/mol
Exact Mass303.07
IUPAC Nameethyl 3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCCOC(=O)N1C2C=CC(C2)C1(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H11F6NO2/c1-2-20-8(19)18-7-4-3-6(5-7)9(18,10(12,13)14)11(15,16)17/h3-4,6-7H,2,5H2,1H3
InChIKeyHQCXVLCNAOTGTG-UHFFFAOYSA-N
XLogP3.27
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.20
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-Acetyl-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-ene
CID 539966
Methyl 3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 2729328
Butyl 3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 2781218
1-[3,3-Di(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]propan-1-one
CID 546550
2-Isobutyryl-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-ene
CID 4190724
Isopropyl 3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 2781217
1-[(1R,4S)-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]ethanone
CID 728911
methyl (1S,4R)-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 692492
methyl (1R,4S)-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 692493
1-[(1S,4R)-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]propan-1-one
CID 723228
1-[(1R,4S)-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]propan-1-one
CID 723229
1-[(1S,4R)-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]ethanone
CID 728909

Frequently Asked Questions

What is the IUPAC name of ethyl 3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of ethyl 3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 548808) is ethyl 3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for ethyl 3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for ethyl 3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate is CCOC(=O)N1C2C=CC(C2)C1(C(F)(F)F)C(F)(F)F.
What is the InChIKey of ethyl 3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is HQCXVLCNAOTGTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F6NO2/c1-2-20-8(19)18-7-4-3-6(5-7)9(18,10(12,13)14)11(15,16)17/h3-4,6-7H,2,5H2,1H3.
What are the key properties of ethyl 3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate?
ethyl 3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 303.20 g/mol, XLogP of 3.27, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 548808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).