3-isocyano-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene

C10H11F3N2 — CID 20708717

IUPAC3-isocyano-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene
SMILES[C-]#[N+]C1=CC2CCC(C1)N2CC(F)(F)F
InChIInChI=1S/C10H11F3N2/c1-14-7-4-8-2-3-9(5-7)15(8)6-10(11,12)13/h4,8-9H,2-3,5-6H2
InChIKeyMARTWBOKUQFYQV-UHFFFAOYSA-N
MW216.21 g/mol
LogP2.59
Rot. Bonds1

About 3-isocyano-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene

3-isocyano-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene (PubChem CID 20708717) has the molecular formula C10H11F3N2 and a molecular weight of 216.21 g/mol. Its IUPAC name is 3-isocyano-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene.

Molecular Properties

Compound Name3-isocyano-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene
PubChem CID20708717
Molecular FormulaC10H11F3N2
Molecular Weight216.21 g/mol
Exact Mass216.09
IUPAC Name3-isocyano-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene
SMILES[C-]#[N+]C1=CC2CCC(C1)N2CC(F)(F)F
InChIInChI=1S/C10H11F3N2/c1-14-7-4-8-2-3-9(5-7)15(8)6-10(11,12)13/h4,8-9H,2-3,5-6H2
InChIKeyMARTWBOKUQFYQV-UHFFFAOYSA-N
XLogP2.59
TPSA7.60 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.21
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-isocyano-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene?
The IUPAC name of 3-isocyano-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene (CID 20708717) is 3-isocyano-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene.
What is the SMILES notation for 3-isocyano-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene?
The canonical SMILES for 3-isocyano-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene is [C-]#[N+]C1=CC2CCC(C1)N2CC(F)(F)F.
What is the InChIKey of 3-isocyano-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene?
The InChIKey is MARTWBOKUQFYQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3N2/c1-14-7-4-8-2-3-9(5-7)15(8)6-10(11,12)13/h4,8-9H,2-3,5-6H2.
What are the key properties of 3-isocyano-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene?
3-isocyano-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene has a molecular weight of 216.21 g/mol, XLogP of 2.59, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-isocyano-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene is sourced from PubChem (CID 20708717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).