(E,1R,4R)-1,7,7-trimethyl-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methoxy]bicyclo[2.2.1]heptan-2-imine

C16H22F3N3O — CID 166283178

IUPAC(E,1R,4R)-1,7,7-trimethyl-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methoxy]bicyclo[2.2.1]heptan-2-imine
SMILESCC1(C)[C@@H]2CC[C@@]1(C)/C(=N/OCc1nccn1CC(F)(F)F)C2
InChIInChI=1S/C16H22F3N3O/c1-14(2)11-4-5-15(14,3)12(8-11)21-23-9-13-20-6-7-22(13)10-16(17,18)19/h6-7,11H,4-5,8-10H2,1-3H3/b21-12+/t11-,15+/m1/s1
InChIKeyMYXZACPQOKKFCT-KZTFVTMDSA-N
MW329.37 g/mol
LogP4.16
Rot. Bonds4

About (E,1R,4R)-1,7,7-trimethyl-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methoxy]bicyclo[2.2.1]heptan-2-imine

(E,1R,4R)-1,7,7-trimethyl-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methoxy]bicyclo[2.2.1]heptan-2-imine (PubChem CID 166283178) has the molecular formula C16H22F3N3O and a molecular weight of 329.37 g/mol. Its IUPAC name is (E,1R,4R)-1,7,7-trimethyl-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methoxy]bicyclo[2.2.1]heptan-2-imine.

Molecular Properties

Compound Name(E,1R,4R)-1,7,7-trimethyl-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methoxy]bicyclo[2.2.1]heptan-2-imine
PubChem CID166283178
Molecular FormulaC16H22F3N3O
Molecular Weight329.37 g/mol
Exact Mass329.17
IUPAC Name(E,1R,4R)-1,7,7-trimethyl-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methoxy]bicyclo[2.2.1]heptan-2-imine
SMILESCC1(C)[C@@H]2CC[C@@]1(C)/C(=N/OCc1nccn1CC(F)(F)F)C2
InChIInChI=1S/C16H22F3N3O/c1-14(2)11-4-5-15(14,3)12(8-11)21-23-9-13-20-6-7-22(13)10-16(17,18)19/h6-7,11H,4-5,8-10H2,1-3H3/b21-12+/t11-,15+/m1/s1
InChIKeyMYXZACPQOKKFCT-KZTFVTMDSA-N
XLogP4.16
TPSA39.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.37
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (E,1R,4R)-1,7,7-trimethyl-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methoxy]bicyclo[2.2.1]heptan-2-imine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E,1R,4R)-1,7,7-trimethyl-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methoxy]bicyclo[2.2.1]heptan-2-imine?
The IUPAC name of (E,1R,4R)-1,7,7-trimethyl-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methoxy]bicyclo[2.2.1]heptan-2-imine (CID 166283178) is (E,1R,4R)-1,7,7-trimethyl-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methoxy]bicyclo[2.2.1]heptan-2-imine.
What is the SMILES notation for (E,1R,4R)-1,7,7-trimethyl-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methoxy]bicyclo[2.2.1]heptan-2-imine?
The canonical SMILES for (E,1R,4R)-1,7,7-trimethyl-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methoxy]bicyclo[2.2.1]heptan-2-imine is CC1(C)[C@@H]2CC[C@@]1(C)/C(=N/OCc1nccn1CC(F)(F)F)C2.
What is the InChIKey of (E,1R,4R)-1,7,7-trimethyl-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methoxy]bicyclo[2.2.1]heptan-2-imine?
The InChIKey is MYXZACPQOKKFCT-KZTFVTMDSA-N. The full InChI is InChI=1S/C16H22F3N3O/c1-14(2)11-4-5-15(14,3)12(8-11)21-23-9-13-20-6-7-22(13)10-16(17,18)19/h6-7,11H,4-5,8-10H2,1-3H3/b21-12+/t11-,15+/m1/s1.
What are the key properties of (E,1R,4R)-1,7,7-trimethyl-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methoxy]bicyclo[2.2.1]heptan-2-imine?
(E,1R,4R)-1,7,7-trimethyl-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methoxy]bicyclo[2.2.1]heptan-2-imine has a molecular weight of 329.37 g/mol, XLogP of 4.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,1R,4R)-1,7,7-trimethyl-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methoxy]bicyclo[2.2.1]heptan-2-imine is sourced from PubChem (CID 166283178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).