(Z)-6-fluoro-N-methoxy-3-(2-pyridin-2-ylethynyl)cyclohex-2-en-1-imine

C14H13FN2O — CID 66559677

IUPAC(Z)-6-fluoro-N-methoxy-3-(2-pyridin-2-ylethynyl)cyclohex-2-en-1-imine
SMILESCO/N=C1/C=C(C#Cc2ccccn2)CCC1F
InChIInChI=1S/C14H13FN2O/c1-18-17-14-10-11(6-8-13(14)15)5-7-12-4-2-3-9-16-12/h2-4,9-10,13H,6,8H2,1H3/b17-14-
InChIKeyJHAYBUSYQMATNA-VKAVYKQESA-N
MW244.27 g/mol
LogP2.49
Rot. Bonds1

About (Z)-6-fluoro-N-methoxy-3-(2-pyridin-2-ylethynyl)cyclohex-2-en-1-imine

(Z)-6-fluoro-N-methoxy-3-(2-pyridin-2-ylethynyl)cyclohex-2-en-1-imine (PubChem CID 66559677) has the molecular formula C14H13FN2O and a molecular weight of 244.27 g/mol. Its IUPAC name is (Z)-6-fluoro-N-methoxy-3-(2-pyridin-2-ylethynyl)cyclohex-2-en-1-imine.

Molecular Properties

Compound Name(Z)-6-fluoro-N-methoxy-3-(2-pyridin-2-ylethynyl)cyclohex-2-en-1-imine
PubChem CID66559677
Molecular FormulaC14H13FN2O
Molecular Weight244.27 g/mol
Exact Mass244.10
IUPAC Name(Z)-6-fluoro-N-methoxy-3-(2-pyridin-2-ylethynyl)cyclohex-2-en-1-imine
SMILESCO/N=C1/C=C(C#Cc2ccccn2)CCC1F
InChIInChI=1S/C14H13FN2O/c1-18-17-14-10-11(6-8-13(14)15)5-7-12-4-2-3-9-16-12/h2-4,9-10,13H,6,8H2,1H3/b17-14-
InChIKeyJHAYBUSYQMATNA-VKAVYKQESA-N
XLogP2.49
TPSA34.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.27
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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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Frequently Asked Questions

What is the IUPAC name of (Z)-6-fluoro-N-methoxy-3-(2-pyridin-2-ylethynyl)cyclohex-2-en-1-imine?
The IUPAC name of (Z)-6-fluoro-N-methoxy-3-(2-pyridin-2-ylethynyl)cyclohex-2-en-1-imine (CID 66559677) is (Z)-6-fluoro-N-methoxy-3-(2-pyridin-2-ylethynyl)cyclohex-2-en-1-imine.
What is the SMILES notation for (Z)-6-fluoro-N-methoxy-3-(2-pyridin-2-ylethynyl)cyclohex-2-en-1-imine?
The canonical SMILES for (Z)-6-fluoro-N-methoxy-3-(2-pyridin-2-ylethynyl)cyclohex-2-en-1-imine is CO/N=C1/C=C(C#Cc2ccccn2)CCC1F.
What is the InChIKey of (Z)-6-fluoro-N-methoxy-3-(2-pyridin-2-ylethynyl)cyclohex-2-en-1-imine?
The InChIKey is JHAYBUSYQMATNA-VKAVYKQESA-N. The full InChI is InChI=1S/C14H13FN2O/c1-18-17-14-10-11(6-8-13(14)15)5-7-12-4-2-3-9-16-12/h2-4,9-10,13H,6,8H2,1H3/b17-14-.
What are the key properties of (Z)-6-fluoro-N-methoxy-3-(2-pyridin-2-ylethynyl)cyclohex-2-en-1-imine?
(Z)-6-fluoro-N-methoxy-3-(2-pyridin-2-ylethynyl)cyclohex-2-en-1-imine has a molecular weight of 244.27 g/mol, XLogP of 2.49, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-6-fluoro-N-methoxy-3-(2-pyridin-2-ylethynyl)cyclohex-2-en-1-imine is sourced from PubChem (CID 66559677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).