(E)-N-[2-(2-fluoroethoxy)ethoxy]-3-[2-(6-methyl-2-pyridinyl)ethynyl]cyclohex-2-en-1-imine

C18H21FN2O2 — CID 46237676

IUPAC(E)-N-[2-(2-fluoroethoxy)ethoxy]-3-[2-(6-methyl-2-pyridinyl)ethynyl]cyclohex-2-en-1-imine
SMILESCc1cccc(C#CC2=C/C(=N/OCCOCCF)CCC2)n1
InChIInChI=1S/C18H21FN2O2/c1-15-4-2-6-17(20-15)9-8-16-5-3-7-18(14-16)21-23-13-12-22-11-10-19/h2,4,6,14H,3,5,7,10-13H2,1H3/b21-18+
InChIKeyIMUUOOJJUBUGGL-DYTRJAOYSA-N
MW316.38 g/mol
LogP3.21
Rot. Bonds6

About (E)-N-[2-(2-fluoroethoxy)ethoxy]-3-[2-(6-methyl-2-pyridinyl)ethynyl]cyclohex-2-en-1-imine

(E)-N-[2-(2-fluoroethoxy)ethoxy]-3-[2-(6-methyl-2-pyridinyl)ethynyl]cyclohex-2-en-1-imine (PubChem CID 46237676) has the molecular formula C18H21FN2O2 and a molecular weight of 316.38 g/mol. Its IUPAC name is (E)-N-[2-(2-fluoroethoxy)ethoxy]-3-[2-(6-methyl-2-pyridinyl)ethynyl]cyclohex-2-en-1-imine.

Molecular Properties

Compound Name(E)-N-[2-(2-fluoroethoxy)ethoxy]-3-[2-(6-methyl-2-pyridinyl)ethynyl]cyclohex-2-en-1-imine
PubChem CID46237676
Molecular FormulaC18H21FN2O2
Molecular Weight316.38 g/mol
Exact Mass316.16
IUPAC Name(E)-N-[2-(2-fluoroethoxy)ethoxy]-3-[2-(6-methyl-2-pyridinyl)ethynyl]cyclohex-2-en-1-imine
SMILESCc1cccc(C#CC2=C/C(=N/OCCOCCF)CCC2)n1
InChIInChI=1S/C18H21FN2O2/c1-15-4-2-6-17(20-15)9-8-16-5-3-7-18(14-16)21-23-13-12-22-11-10-19/h2,4,6,14H,3,5,7,10-13H2,1H3/b21-18+
InChIKeyIMUUOOJJUBUGGL-DYTRJAOYSA-N
XLogP3.21
TPSA43.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(2-fluoroethoxy)ethoxy]-3-[2-(6-methyl-2-pyridinyl)ethynyl]cyclohex-2-en-1-imine?
The IUPAC name of (E)-N-[2-(2-fluoroethoxy)ethoxy]-3-[2-(6-methyl-2-pyridinyl)ethynyl]cyclohex-2-en-1-imine (CID 46237676) is (E)-N-[2-(2-fluoroethoxy)ethoxy]-3-[2-(6-methyl-2-pyridinyl)ethynyl]cyclohex-2-en-1-imine.
What is the SMILES notation for (E)-N-[2-(2-fluoroethoxy)ethoxy]-3-[2-(6-methyl-2-pyridinyl)ethynyl]cyclohex-2-en-1-imine?
The canonical SMILES for (E)-N-[2-(2-fluoroethoxy)ethoxy]-3-[2-(6-methyl-2-pyridinyl)ethynyl]cyclohex-2-en-1-imine is Cc1cccc(C#CC2=C/C(=N/OCCOCCF)CCC2)n1.
What is the InChIKey of (E)-N-[2-(2-fluoroethoxy)ethoxy]-3-[2-(6-methyl-2-pyridinyl)ethynyl]cyclohex-2-en-1-imine?
The InChIKey is IMUUOOJJUBUGGL-DYTRJAOYSA-N. The full InChI is InChI=1S/C18H21FN2O2/c1-15-4-2-6-17(20-15)9-8-16-5-3-7-18(14-16)21-23-13-12-22-11-10-19/h2,4,6,14H,3,5,7,10-13H2,1H3/b21-18+.
What are the key properties of (E)-N-[2-(2-fluoroethoxy)ethoxy]-3-[2-(6-methyl-2-pyridinyl)ethynyl]cyclohex-2-en-1-imine?
(E)-N-[2-(2-fluoroethoxy)ethoxy]-3-[2-(6-methyl-2-pyridinyl)ethynyl]cyclohex-2-en-1-imine has a molecular weight of 316.38 g/mol, XLogP of 3.21, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(2-fluoroethoxy)ethoxy]-3-[2-(6-methyl-2-pyridinyl)ethynyl]cyclohex-2-en-1-imine is sourced from PubChem (CID 46237676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).