N-[(3-fluoro-5-prop-1-en-2-ylphenyl)methyl]-N,6,6-trimethylhept-2-en-4-yn-1-amine;hydrochloride

C20H27ClFN — CID 73447801

About N-[(3-fluoro-5-prop-1-en-2-ylphenyl)methyl]-N,6,6-trimethylhept-2-en-4-yn-1-amine;hydrochloride

N-[(3-fluoro-5-prop-1-en-2-ylphenyl)methyl]-N,6,6-trimethylhept-2-en-4-yn-1-amine;hydrochloride (PubChem CID 73447801) has the molecular formula C20H27ClFN and a molecular weight of 335.89 g/mol. Its IUPAC name is N-[(3-fluoro-5-prop-1-en-2-ylphenyl)methyl]-N,6,6-trimethylhept-2-en-4-yn-1-amine;hydrochloride.

Molecular Properties

• Compound Name: N-[(3-fluoro-5-prop-1-en-2-ylphenyl)methyl]-N,6,6-trimethylhept-2-en-4-yn-1-amine;hydrochloride
• PubChem CID: 73447801
• Molecular Formula: C20H27ClFN
• Molecular Weight: 335.89 g/mol
• Exact Mass: 335.18
• IUPAC Name: N-[(3-fluoro-5-prop-1-en-2-ylphenyl)methyl]-N,6,6-trimethylhept-2-en-4-yn-1-amine;hydrochloride
• SMILES: C=C(C)c1cc(F)cc(CN(C)CC=CC#CC(C)(C)C)c1.Cl
• InChI: InChI=1S/C20H26FN.ClH/c1-16(2)18-12-17(13-19(21)14-18)15-22(6)11-9-7-8-10-20(3,4)5;/h7,9,12-14H,1,11,15H2,2-6H3;1H
• InChIKey: RXBFRERJVYOATM-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	335.89
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(3-fluoro-5-prop-1-en-2-ylphenyl)methyl]-N,6,6-trimethylhept-2-en-4-yn-1-amine;hydrochloride?

The IUPAC name of N-[(3-fluoro-5-prop-1-en-2-ylphenyl)methyl]-N,6,6-trimethylhept-2-en-4-yn-1-amine;hydrochloride (CID 73447801) is N-[(3-fluoro-5-prop-1-en-2-ylphenyl)methyl]-N,6,6-trimethylhept-2-en-4-yn-1-amine;hydrochloride.

What is the SMILES notation for N-[(3-fluoro-5-prop-1-en-2-ylphenyl)methyl]-N,6,6-trimethylhept-2-en-4-yn-1-amine;hydrochloride?

The canonical SMILES for N-[(3-fluoro-5-prop-1-en-2-ylphenyl)methyl]-N,6,6-trimethylhept-2-en-4-yn-1-amine;hydrochloride is C=C(C)c1cc(F)cc(CN(C)CC=CC#CC(C)(C)C)c1.Cl.

What is the InChIKey of N-[(3-fluoro-5-prop-1-en-2-ylphenyl)methyl]-N,6,6-trimethylhept-2-en-4-yn-1-amine;hydrochloride?

The InChIKey is RXBFRERJVYOATM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FN.ClH/c1-16(2)18-12-17(13-19(21)14-18)15-22(6)11-9-7-8-10-20(3,4)5;/h7,9,12-14H,1,11,15H2,2-6H3;1H.

What are the key properties of N-[(3-fluoro-5-prop-1-en-2-ylphenyl)methyl]-N,6,6-trimethylhept-2-en-4-yn-1-amine;hydrochloride?

N-[(3-fluoro-5-prop-1-en-2-ylphenyl)methyl]-N,6,6-trimethylhept-2-en-4-yn-1-amine;hydrochloride has a molecular weight of 335.89 g/mol, XLogP of 5.32, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3-fluoro-5-prop-1-en-2-ylphenyl)methyl]-N,6,6-trimethylhept-2-en-4-yn-1-amine;hydrochloride is sourced from PubChem (CID 73447801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).