acetylene;2-[(1S,3Z)-3-ethenyl-1-[3-fluoro-5-(trifluoromethyl)phenyl]hexa-3,5-dienyl]-5-fluoropyridine;methanamine

C23H23F5N2 — CID 143689279

About acetylene;2-[(1S,3Z)-3-ethenyl-1-[3-fluoro-5-(trifluoromethyl)phenyl]hexa-3,5-dienyl]-5-fluoropyridine;methanamine

acetylene;2-[(1S,3Z)-3-ethenyl-1-[3-fluoro-5-(trifluoromethyl)phenyl]hexa-3,5-dienyl]-5-fluoropyridine;methanamine (PubChem CID 143689279) has the molecular formula C23H23F5N2 and a molecular weight of 422.44 g/mol. Its IUPAC name is acetylene;2-[(1S,3Z)-3-ethenyl-1-[3-fluoro-5-(trifluoromethyl)phenyl]hexa-3,5-dienyl]-5-fluoropyridine;methanamine.

Molecular Properties

• Compound Name: acetylene;2-[(1S,3Z)-3-ethenyl-1-[3-fluoro-5-(trifluoromethyl)phenyl]hexa-3,5-dienyl]-5-fluoropyridine;methanamine
• PubChem CID: 143689279
• Molecular Formula: C23H23F5N2
• Molecular Weight: 422.44 g/mol
• Exact Mass: 422.18
• IUPAC Name: acetylene;2-[(1S,3Z)-3-ethenyl-1-[3-fluoro-5-(trifluoromethyl)phenyl]hexa-3,5-dienyl]-5-fluoropyridine;methanamine
• SMILES: C#C.C=C/C=C(\C=C)C[C@@H](c1cc(F)cc(C(F)(F)F)c1)c1ccc(F)cn1.CN
• InChI: InChI=1S/C20H16F5N.C2H2.CH5N/c1-3-5-13(4-2)8-18(19-7-6-16(21)12-26-19)14-9-15(20(23,24)25)11-17(22)10-14;2*1-2/h3-7,9-12,18H,1-2,8H2;1-2H;2H2,1H3/b13-5+;;/t18-;;/m0../s1
• InChIKey: MXCXTLRHOKONAL-CUQAIUBGSA-N
• XLogP: 6.02
• TPSA: 38.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	422.44
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetylene;2-[(1S,3Z)-3-ethenyl-1-[3-fluoro-5-(trifluoromethyl)phenyl]hexa-3,5-dienyl]-5-fluoropyridine;methanamine?

The IUPAC name of acetylene;2-[(1S,3Z)-3-ethenyl-1-[3-fluoro-5-(trifluoromethyl)phenyl]hexa-3,5-dienyl]-5-fluoropyridine;methanamine (CID 143689279) is acetylene;2-[(1S,3Z)-3-ethenyl-1-[3-fluoro-5-(trifluoromethyl)phenyl]hexa-3,5-dienyl]-5-fluoropyridine;methanamine.

What is the SMILES notation for acetylene;2-[(1S,3Z)-3-ethenyl-1-[3-fluoro-5-(trifluoromethyl)phenyl]hexa-3,5-dienyl]-5-fluoropyridine;methanamine?

The canonical SMILES for acetylene;2-[(1S,3Z)-3-ethenyl-1-[3-fluoro-5-(trifluoromethyl)phenyl]hexa-3,5-dienyl]-5-fluoropyridine;methanamine is C#C.C=C/C=C(\C=C)C[C@@H](c1cc(F)cc(C(F)(F)F)c1)c1ccc(F)cn1.CN.

What is the InChIKey of acetylene;2-[(1S,3Z)-3-ethenyl-1-[3-fluoro-5-(trifluoromethyl)phenyl]hexa-3,5-dienyl]-5-fluoropyridine;methanamine?

The InChIKey is MXCXTLRHOKONAL-CUQAIUBGSA-N. The full InChI is InChI=1S/C20H16F5N.C2H2.CH5N/c1-3-5-13(4-2)8-18(19-7-6-16(21)12-26-19)14-9-15(20(23,24)25)11-17(22)10-14;2*1-2/h3-7,9-12,18H,1-2,8H2;1-2H;2H2,1H3/b13-5+;;/t18-;;/m0../s1.

What are the key properties of acetylene;2-[(1S,3Z)-3-ethenyl-1-[3-fluoro-5-(trifluoromethyl)phenyl]hexa-3,5-dienyl]-5-fluoropyridine;methanamine?

acetylene;2-[(1S,3Z)-3-ethenyl-1-[3-fluoro-5-(trifluoromethyl)phenyl]hexa-3,5-dienyl]-5-fluoropyridine;methanamine has a molecular weight of 422.44 g/mol, XLogP of 6.02, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for acetylene;2-[(1S,3Z)-3-ethenyl-1-[3-fluoro-5-(trifluoromethyl)phenyl]hexa-3,5-dienyl]-5-fluoropyridine;methanamine is sourced from PubChem (CID 143689279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).