(E)-N-[3-(4-fluorophenyl)prop-2-ynoxy]-1-azabicyclo[2.2.1]heptan-3-imine

C15H15FN2O — CID 10706348

IUPAC(E)-N-[3-(4-fluorophenyl)prop-2-ynoxy]-1-azabicyclo[2.2.1]heptan-3-imine
SMILESFc1ccc(C#CCO/N=C2/CN3CCC2C3)cc1
InChIInChI=1S/C15H15FN2O/c16-14-5-3-12(4-6-14)2-1-9-19-17-15-11-18-8-7-13(15)10-18/h3-6,13H,7-11H2/b17-15-
InChIKeyLBEPAYHAANAFQE-ICFOKQHNSA-N
MW258.30 g/mol
LogP1.89
Rot. Bonds2

About (E)-N-[3-(4-fluorophenyl)prop-2-ynoxy]-1-azabicyclo[2.2.1]heptan-3-imine

(E)-N-[3-(4-fluorophenyl)prop-2-ynoxy]-1-azabicyclo[2.2.1]heptan-3-imine (PubChem CID 10706348) has the molecular formula C15H15FN2O and a molecular weight of 258.30 g/mol. Its IUPAC name is (E)-N-[3-(4-fluorophenyl)prop-2-ynoxy]-1-azabicyclo[2.2.1]heptan-3-imine.

Molecular Properties

Compound Name(E)-N-[3-(4-fluorophenyl)prop-2-ynoxy]-1-azabicyclo[2.2.1]heptan-3-imine
PubChem CID10706348
Molecular FormulaC15H15FN2O
Molecular Weight258.30 g/mol
Exact Mass258.12
IUPAC Name(E)-N-[3-(4-fluorophenyl)prop-2-ynoxy]-1-azabicyclo[2.2.1]heptan-3-imine
SMILESFc1ccc(C#CCO/N=C2/CN3CCC2C3)cc1
InChIInChI=1S/C15H15FN2O/c16-14-5-3-12(4-6-14)2-1-9-19-17-15-11-18-8-7-13(15)10-18/h3-6,13H,7-11H2/b17-15-
InChIKeyLBEPAYHAANAFQE-ICFOKQHNSA-N
XLogP1.89
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.30
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-N-[3-(3-fluorophenyl)prop-2-ynoxy]-1-azabicyclo[2.2.1]heptan-3-imine
CID 10563152
(E)-N-[(4-fluorophenyl)methoxy]-1-azabicyclo[2.2.2]octan-3-imine
CID 134098394
(Z)-N-hexa-2,5-diynoxy-1-azabicyclo[3.2.1]octan-6-imine
CID 15227846
(Z)-N-[(E)-pent-2-en-4-ynoxy]-1-azabicyclo[2.2.1]heptan-3-imine
CID 10058347
3-(4-fluorophenyl)prop-2-yn-1-ol
CID 2782698
5-[[(E)-1-azabicyclo[2.2.2]octan-3-ylideneamino]oxymethyl]-1,2-oxazole-3-carbonitrile
CID 101144807
1-fluoro-4-[3-(4-phenoxyphenoxy)prop-1-ynyl]benzene
CID 13313471
ethane;3-(4-fluorophenyl)prop-2-yn-1-ol
CID 163382607
4-(4-fluorophenyl)-1-(3-phenylprop-2-ynoxy)but-3-yn-2-one
CID 71423525
2-[4-(4-fluorophenyl)but-3-ynyl]-4-[3-(trifluoromethyl)phenyl]piperidin-1-amine
CID 152585201
1-[(4-fluorophenyl)methyl]-3-phenylpyrrolidine
CID 60603464
1-[(4-ethylcyclohexyl)methoxy]-4-[2-(4-fluorophenyl)ethynyl]benzene
CID 67933653

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-(4-fluorophenyl)prop-2-ynoxy]-1-azabicyclo[2.2.1]heptan-3-imine?
The IUPAC name of (E)-N-[3-(4-fluorophenyl)prop-2-ynoxy]-1-azabicyclo[2.2.1]heptan-3-imine (CID 10706348) is (E)-N-[3-(4-fluorophenyl)prop-2-ynoxy]-1-azabicyclo[2.2.1]heptan-3-imine.
What is the SMILES notation for (E)-N-[3-(4-fluorophenyl)prop-2-ynoxy]-1-azabicyclo[2.2.1]heptan-3-imine?
The canonical SMILES for (E)-N-[3-(4-fluorophenyl)prop-2-ynoxy]-1-azabicyclo[2.2.1]heptan-3-imine is Fc1ccc(C#CCO/N=C2/CN3CCC2C3)cc1.
What is the InChIKey of (E)-N-[3-(4-fluorophenyl)prop-2-ynoxy]-1-azabicyclo[2.2.1]heptan-3-imine?
The InChIKey is LBEPAYHAANAFQE-ICFOKQHNSA-N. The full InChI is InChI=1S/C15H15FN2O/c16-14-5-3-12(4-6-14)2-1-9-19-17-15-11-18-8-7-13(15)10-18/h3-6,13H,7-11H2/b17-15-.
What are the key properties of (E)-N-[3-(4-fluorophenyl)prop-2-ynoxy]-1-azabicyclo[2.2.1]heptan-3-imine?
(E)-N-[3-(4-fluorophenyl)prop-2-ynoxy]-1-azabicyclo[2.2.1]heptan-3-imine has a molecular weight of 258.30 g/mol, XLogP of 1.89, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-(4-fluorophenyl)prop-2-ynoxy]-1-azabicyclo[2.2.1]heptan-3-imine is sourced from PubChem (CID 10706348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).