ethane;N-[(2E)-3-(6-fluoro-5-methyl-3-pyridinyl)penta-2,4-dien-2-yl]methanimine

C14H19FN2 — CID 144505337

IUPACethane;N-[(2E)-3-(6-fluoro-5-methyl-3-pyridinyl)penta-2,4-dien-2-yl]methanimine
SMILESC=C/C(=C(/C)N=C)c1cnc(F)c(C)c1.CC
InChIInChI=1S/C12H13FN2.C2H6/c1-5-11(9(3)14-4)10-6-8(2)12(13)15-7-10;1-2/h5-7H,1,4H2,2-3H3;1-2H3/b11-9+;
InChIKeyAFDOAAJTJRKQQK-LBEJWNQZSA-N
MW234.32 g/mol
LogP4.17
Rot. Bonds3

About ethane;N-[(2E)-3-(6-fluoro-5-methyl-3-pyridinyl)penta-2,4-dien-2-yl]methanimine

ethane;N-[(2E)-3-(6-fluoro-5-methyl-3-pyridinyl)penta-2,4-dien-2-yl]methanimine (PubChem CID 144505337) has the molecular formula C14H19FN2 and a molecular weight of 234.32 g/mol. Its IUPAC name is ethane;N-[(2E)-3-(6-fluoro-5-methyl-3-pyridinyl)penta-2,4-dien-2-yl]methanimine.

Molecular Properties

Compound Nameethane;N-[(2E)-3-(6-fluoro-5-methyl-3-pyridinyl)penta-2,4-dien-2-yl]methanimine
PubChem CID144505337
Molecular FormulaC14H19FN2
Molecular Weight234.32 g/mol
Exact Mass234.15
IUPAC Nameethane;N-[(2E)-3-(6-fluoro-5-methyl-3-pyridinyl)penta-2,4-dien-2-yl]methanimine
SMILESC=C/C(=C(/C)N=C)c1cnc(F)c(C)c1.CC
InChIInChI=1S/C12H13FN2.C2H6/c1-5-11(9(3)14-4)10-6-8(2)12(13)15-7-10;1-2/h5-7H,1,4H2,2-3H3;1-2H3/b11-9+;
InChIKeyAFDOAAJTJRKQQK-LBEJWNQZSA-N
XLogP4.17
TPSA25.25 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;N-[(2E)-3-(6-fluoro-5-methyl-3-pyridinyl)penta-2,4-dien-2-yl]methanimine?
The IUPAC name of ethane;N-[(2E)-3-(6-fluoro-5-methyl-3-pyridinyl)penta-2,4-dien-2-yl]methanimine (CID 144505337) is ethane;N-[(2E)-3-(6-fluoro-5-methyl-3-pyridinyl)penta-2,4-dien-2-yl]methanimine.
What is the SMILES notation for ethane;N-[(2E)-3-(6-fluoro-5-methyl-3-pyridinyl)penta-2,4-dien-2-yl]methanimine?
The canonical SMILES for ethane;N-[(2E)-3-(6-fluoro-5-methyl-3-pyridinyl)penta-2,4-dien-2-yl]methanimine is C=C/C(=C(/C)N=C)c1cnc(F)c(C)c1.CC.
What is the InChIKey of ethane;N-[(2E)-3-(6-fluoro-5-methyl-3-pyridinyl)penta-2,4-dien-2-yl]methanimine?
The InChIKey is AFDOAAJTJRKQQK-LBEJWNQZSA-N. The full InChI is InChI=1S/C12H13FN2.C2H6/c1-5-11(9(3)14-4)10-6-8(2)12(13)15-7-10;1-2/h5-7H,1,4H2,2-3H3;1-2H3/b11-9+;.
What are the key properties of ethane;N-[(2E)-3-(6-fluoro-5-methyl-3-pyridinyl)penta-2,4-dien-2-yl]methanimine?
ethane;N-[(2E)-3-(6-fluoro-5-methyl-3-pyridinyl)penta-2,4-dien-2-yl]methanimine has a molecular weight of 234.32 g/mol, XLogP of 4.17, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[(2E)-3-(6-fluoro-5-methyl-3-pyridinyl)penta-2,4-dien-2-yl]methanimine is sourced from PubChem (CID 144505337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).