4-fluoro-3-methyl-2H-pyrrole;N-[(2E)-4-(2-methylcyclohexa-1,3-dien-1-yl)penta-2,4-dien-2-yl]-N'-(3-methylhex-1-en-2-yl)butane-1,4-diamine

C28H44FN3 — CID 143441216

About 4-fluoro-3-methyl-2H-pyrrole;N-[(2E)-4-(2-methylcyclohexa-1,3-dien-1-yl)penta-2,4-dien-2-yl]-N'-(3-methylhex-1-en-2-yl)butane-1,4-diamine

4-fluoro-3-methyl-2H-pyrrole;N-[(2E)-4-(2-methylcyclohexa-1,3-dien-1-yl)penta-2,4-dien-2-yl]-N'-(3-methylhex-1-en-2-yl)butane-1,4-diamine (PubChem CID 143441216) has the molecular formula C28H44FN3 and a molecular weight of 441.68 g/mol. Its IUPAC name is 4-fluoro-3-methyl-2H-pyrrole;N-[(2E)-4-(2-methylcyclohexa-1,3-dien-1-yl)penta-2,4-dien-2-yl]-N'-(3-methylhex-1-en-2-yl)butane-1,4-diamine.

Molecular Properties

• Compound Name: 4-fluoro-3-methyl-2H-pyrrole;N-[(2E)-4-(2-methylcyclohexa-1,3-dien-1-yl)penta-2,4-dien-2-yl]-N'-(3-methylhex-1-en-2-yl)butane-1,4-diamine
• PubChem CID: 143441216
• Molecular Formula: C28H44FN3
• Molecular Weight: 441.68 g/mol
• Exact Mass: 441.35
• IUPAC Name: 4-fluoro-3-methyl-2H-pyrrole;N-[(2E)-4-(2-methylcyclohexa-1,3-dien-1-yl)penta-2,4-dien-2-yl]-N'-(3-methylhex-1-en-2-yl)butane-1,4-diamine
• SMILES: C=C(/C=C(\C)NCCCCNC(=C)C(C)CCC)C1=C(C)C=CCC1.CC1=C(F)C=NC1
• InChI: InChI=1S/C23H38N2.C5H6FN/c1-7-12-18(2)22(6)25-16-11-10-15-24-21(5)17-20(4)23-14-9-8-13-19(23)3;1-4-2-7-3-5(4)6/h8,13,17-18,24-25H,4,6-7,9-12,14-16H2,1-3,5H3;3H,2H2,1H3/b21-17+
• InChIKey: LCQGKKQNDVBJIV-DIRYEVLESA-N
• XLogP: 7.34
• TPSA: 36.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.68
LogP ≤ 5	7.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-methyl-2H-pyrrole;N-[(2E)-4-(2-methylcyclohexa-1,3-dien-1-yl)penta-2,4-dien-2-yl]-N'-(3-methylhex-1-en-2-yl)butane-1,4-diamine?

The IUPAC name of 4-fluoro-3-methyl-2H-pyrrole;N-[(2E)-4-(2-methylcyclohexa-1,3-dien-1-yl)penta-2,4-dien-2-yl]-N'-(3-methylhex-1-en-2-yl)butane-1,4-diamine (CID 143441216) is 4-fluoro-3-methyl-2H-pyrrole;N-[(2E)-4-(2-methylcyclohexa-1,3-dien-1-yl)penta-2,4-dien-2-yl]-N'-(3-methylhex-1-en-2-yl)butane-1,4-diamine.

What is the SMILES notation for 4-fluoro-3-methyl-2H-pyrrole;N-[(2E)-4-(2-methylcyclohexa-1,3-dien-1-yl)penta-2,4-dien-2-yl]-N'-(3-methylhex-1-en-2-yl)butane-1,4-diamine?

The canonical SMILES for 4-fluoro-3-methyl-2H-pyrrole;N-[(2E)-4-(2-methylcyclohexa-1,3-dien-1-yl)penta-2,4-dien-2-yl]-N'-(3-methylhex-1-en-2-yl)butane-1,4-diamine is C=C(/C=C(\C)NCCCCNC(=C)C(C)CCC)C1=C(C)C=CCC1.CC1=C(F)C=NC1.

What is the InChIKey of 4-fluoro-3-methyl-2H-pyrrole;N-[(2E)-4-(2-methylcyclohexa-1,3-dien-1-yl)penta-2,4-dien-2-yl]-N'-(3-methylhex-1-en-2-yl)butane-1,4-diamine?

The InChIKey is LCQGKKQNDVBJIV-DIRYEVLESA-N. The full InChI is InChI=1S/C23H38N2.C5H6FN/c1-7-12-18(2)22(6)25-16-11-10-15-24-21(5)17-20(4)23-14-9-8-13-19(23)3;1-4-2-7-3-5(4)6/h8,13,17-18,24-25H,4,6-7,9-12,14-16H2,1-3,5H3;3H,2H2,1H3/b21-17+;.

What are the key properties of 4-fluoro-3-methyl-2H-pyrrole;N-[(2E)-4-(2-methylcyclohexa-1,3-dien-1-yl)penta-2,4-dien-2-yl]-N'-(3-methylhex-1-en-2-yl)butane-1,4-diamine?

4-fluoro-3-methyl-2H-pyrrole;N-[(2E)-4-(2-methylcyclohexa-1,3-dien-1-yl)penta-2,4-dien-2-yl]-N'-(3-methylhex-1-en-2-yl)butane-1,4-diamine has a molecular weight of 441.68 g/mol, XLogP of 7.34, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluoro-3-methyl-2H-pyrrole;N-[(2E)-4-(2-methylcyclohexa-1,3-dien-1-yl)penta-2,4-dien-2-yl]-N'-(3-methylhex-1-en-2-yl)butane-1,4-diamine is sourced from PubChem (CID 143441216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).