N-ethyl-2-fluoro-6,6-dimethyl-N-[[3-[(3-thiophen-3-ylphenyl)methoxy]phenyl]methyl]hept-2-en-4-yn-1-amine

C29H32FNOS — CID 173375804

About N-ethyl-2-fluoro-6,6-dimethyl-N-[[3-[(3-thiophen-3-ylphenyl)methoxy]phenyl]methyl]hept-2-en-4-yn-1-amine

N-ethyl-2-fluoro-6,6-dimethyl-N-[[3-[(3-thiophen-3-ylphenyl)methoxy]phenyl]methyl]hept-2-en-4-yn-1-amine (PubChem CID 173375804) has the molecular formula C29H32FNOS and a molecular weight of 461.65 g/mol. Its IUPAC name is N-ethyl-2-fluoro-6,6-dimethyl-N-[[3-[(3-thiophen-3-ylphenyl)methoxy]phenyl]methyl]hept-2-en-4-yn-1-amine.

Molecular Properties

• Compound Name: N-ethyl-2-fluoro-6,6-dimethyl-N-[[3-[(3-thiophen-3-ylphenyl)methoxy]phenyl]methyl]hept-2-en-4-yn-1-amine
• PubChem CID: 173375804
• Molecular Formula: C29H32FNOS
• Molecular Weight: 461.65 g/mol
• Exact Mass: 461.22
• IUPAC Name: N-ethyl-2-fluoro-6,6-dimethyl-N-[[3-[(3-thiophen-3-ylphenyl)methoxy]phenyl]methyl]hept-2-en-4-yn-1-amine
• SMILES: CCN(CC(F)=CC#CC(C)(C)C)Cc1cccc(OCc2cccc(-c3ccsc3)c2)c1
• InChI: InChI=1S/C29H32FNOS/c1-5-31(20-27(30)12-8-15-29(2,3)4)19-23-9-7-13-28(18-23)32-21-24-10-6-11-25(17-24)26-14-16-33-22-26/h6-7,9-14,16-18,22H,5,19-21H2,1-4H3
• InChIKey: FJFIQWBPMXSHPN-UHFFFAOYSA-N
• XLogP: 7.72
• TPSA: 12.47 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.65
LogP ≤ 5	7.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-fluoro-6,6-dimethyl-N-[[3-[(3-thiophen-3-ylphenyl)methoxy]phenyl]methyl]hept-2-en-4-yn-1-amine?

The IUPAC name of N-ethyl-2-fluoro-6,6-dimethyl-N-[[3-[(3-thiophen-3-ylphenyl)methoxy]phenyl]methyl]hept-2-en-4-yn-1-amine (CID 173375804) is N-ethyl-2-fluoro-6,6-dimethyl-N-[[3-[(3-thiophen-3-ylphenyl)methoxy]phenyl]methyl]hept-2-en-4-yn-1-amine.

What is the SMILES notation for N-ethyl-2-fluoro-6,6-dimethyl-N-[[3-[(3-thiophen-3-ylphenyl)methoxy]phenyl]methyl]hept-2-en-4-yn-1-amine?

The canonical SMILES for N-ethyl-2-fluoro-6,6-dimethyl-N-[[3-[(3-thiophen-3-ylphenyl)methoxy]phenyl]methyl]hept-2-en-4-yn-1-amine is CCN(CC(F)=CC#CC(C)(C)C)Cc1cccc(OCc2cccc(-c3ccsc3)c2)c1.

What is the InChIKey of N-ethyl-2-fluoro-6,6-dimethyl-N-[[3-[(3-thiophen-3-ylphenyl)methoxy]phenyl]methyl]hept-2-en-4-yn-1-amine?

The InChIKey is FJFIQWBPMXSHPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FNOS/c1-5-31(20-27(30)12-8-15-29(2,3)4)19-23-9-7-13-28(18-23)32-21-24-10-6-11-25(17-24)26-14-16-33-22-26/h6-7,9-14,16-18,22H,5,19-21H2,1-4H3.

What are the key properties of N-ethyl-2-fluoro-6,6-dimethyl-N-[[3-[(3-thiophen-3-ylphenyl)methoxy]phenyl]methyl]hept-2-en-4-yn-1-amine?

N-ethyl-2-fluoro-6,6-dimethyl-N-[[3-[(3-thiophen-3-ylphenyl)methoxy]phenyl]methyl]hept-2-en-4-yn-1-amine has a molecular weight of 461.65 g/mol, XLogP of 7.72, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-2-fluoro-6,6-dimethyl-N-[[3-[(3-thiophen-3-ylphenyl)methoxy]phenyl]methyl]hept-2-en-4-yn-1-amine is sourced from PubChem (CID 173375804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).