(E)-N-[1-(azetidin-3-yl)ethenyl]-2-fluorobut-2-en-1-imine

C9H13FN2 — CID 155121007

IUPAC(E)-N-[1-(azetidin-3-yl)ethenyl]-2-fluorobut-2-en-1-imine
SMILESC=C(/N=C/C(F)=C\C)C1CNC1
InChIInChI=1S/C9H13FN2/c1-3-9(10)6-12-7(2)8-4-11-5-8/h3,6,8,11H,2,4-5H2,1H3/b9-3+,12-6+
InChIKeyAJZOFBUKFAUBNO-XCCLWPCOSA-N
MW168.22 g/mol
LogP1.66
Rot. Bonds3

About (E)-N-[1-(azetidin-3-yl)ethenyl]-2-fluorobut-2-en-1-imine

(E)-N-[1-(azetidin-3-yl)ethenyl]-2-fluorobut-2-en-1-imine (PubChem CID 155121007) has the molecular formula C9H13FN2 and a molecular weight of 168.22 g/mol. Its IUPAC name is (E)-N-[1-(azetidin-3-yl)ethenyl]-2-fluorobut-2-en-1-imine.

Molecular Properties

Compound Name(E)-N-[1-(azetidin-3-yl)ethenyl]-2-fluorobut-2-en-1-imine
PubChem CID155121007
Molecular FormulaC9H13FN2
Molecular Weight168.22 g/mol
Exact Mass168.11
IUPAC Name(E)-N-[1-(azetidin-3-yl)ethenyl]-2-fluorobut-2-en-1-imine
SMILESC=C(/N=C/C(F)=C\C)C1CNC1
InChIInChI=1S/C9H13FN2/c1-3-9(10)6-12-7(2)8-4-11-5-8/h3,6,8,11H,2,4-5H2,1H3/b9-3+,12-6+
InChIKeyAJZOFBUKFAUBNO-XCCLWPCOSA-N
XLogP1.66
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.22
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[1-(azetidin-3-yl)ethenyl]-2-fluorobut-2-en-1-imine?
The IUPAC name of (E)-N-[1-(azetidin-3-yl)ethenyl]-2-fluorobut-2-en-1-imine (CID 155121007) is (E)-N-[1-(azetidin-3-yl)ethenyl]-2-fluorobut-2-en-1-imine.
What is the SMILES notation for (E)-N-[1-(azetidin-3-yl)ethenyl]-2-fluorobut-2-en-1-imine?
The canonical SMILES for (E)-N-[1-(azetidin-3-yl)ethenyl]-2-fluorobut-2-en-1-imine is C=C(/N=C/C(F)=C\C)C1CNC1.
What is the InChIKey of (E)-N-[1-(azetidin-3-yl)ethenyl]-2-fluorobut-2-en-1-imine?
The InChIKey is AJZOFBUKFAUBNO-XCCLWPCOSA-N. The full InChI is InChI=1S/C9H13FN2/c1-3-9(10)6-12-7(2)8-4-11-5-8/h3,6,8,11H,2,4-5H2,1H3/b9-3+,12-6+.
What are the key properties of (E)-N-[1-(azetidin-3-yl)ethenyl]-2-fluorobut-2-en-1-imine?
(E)-N-[1-(azetidin-3-yl)ethenyl]-2-fluorobut-2-en-1-imine has a molecular weight of 168.22 g/mol, XLogP of 1.66, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[1-(azetidin-3-yl)ethenyl]-2-fluorobut-2-en-1-imine is sourced from PubChem (CID 155121007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).