acetylene;N-[(3-chloro-3,6-dimethylcyclohepta-1,6-dien-4-yn-1-yl)methyl]-1-[1-(3,3-dimethylbutyl)-3-fluoropiperidin-4-yl]methanamine

C24H36ClFN2 — CID 142385583

About acetylene;N-[(3-chloro-3,6-dimethylcyclohepta-1,6-dien-4-yn-1-yl)methyl]-1-[1-(3,3-dimethylbutyl)-3-fluoropiperidin-4-yl]methanamine

acetylene;N-[(3-chloro-3,6-dimethylcyclohepta-1,6-dien-4-yn-1-yl)methyl]-1-[1-(3,3-dimethylbutyl)-3-fluoropiperidin-4-yl]methanamine (PubChem CID 142385583) has the molecular formula C24H36ClFN2 and a molecular weight of 407.02 g/mol. Its IUPAC name is acetylene;N-[(3-chloro-3,6-dimethylcyclohepta-1,6-dien-4-yn-1-yl)methyl]-1-[1-(3,3-dimethylbutyl)-3-fluoropiperidin-4-yl]methanamine.

Molecular Properties

• Compound Name: acetylene;N-[(3-chloro-3,6-dimethylcyclohepta-1,6-dien-4-yn-1-yl)methyl]-1-[1-(3,3-dimethylbutyl)-3-fluoropiperidin-4-yl]methanamine
• PubChem CID: 142385583
• Molecular Formula: C24H36ClFN2
• Molecular Weight: 407.02 g/mol
• Exact Mass: 406.26
• IUPAC Name: acetylene;N-[(3-chloro-3,6-dimethylcyclohepta-1,6-dien-4-yn-1-yl)methyl]-1-[1-(3,3-dimethylbutyl)-3-fluoropiperidin-4-yl]methanamine
• SMILES: C#C.CC1=CC(CNCC2CCN(CCC(C)(C)C)CC2F)=CC(C)(Cl)C#C1
• InChI: InChI=1S/C22H34ClFN2.C2H2/c1-17-6-8-22(5,23)13-18(12-17)14-25-15-19-7-10-26(16-20(19)24)11-9-21(2,3)4;1-2/h12-13,19-20,25H,7,9-11,14-16H2,1-5H3;1-2H
• InChIKey: NFYUHKXJIGTEMB-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 15.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.02
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of acetylene;N-[(3-chloro-3,6-dimethylcyclohepta-1,6-dien-4-yn-1-yl)methyl]-1-[1-(3,3-dimethylbutyl)-3-fluoropiperidin-4-yl]methanamine?

The IUPAC name of acetylene;N-[(3-chloro-3,6-dimethylcyclohepta-1,6-dien-4-yn-1-yl)methyl]-1-[1-(3,3-dimethylbutyl)-3-fluoropiperidin-4-yl]methanamine (CID 142385583) is acetylene;N-[(3-chloro-3,6-dimethylcyclohepta-1,6-dien-4-yn-1-yl)methyl]-1-[1-(3,3-dimethylbutyl)-3-fluoropiperidin-4-yl]methanamine.

What is the SMILES notation for acetylene;N-[(3-chloro-3,6-dimethylcyclohepta-1,6-dien-4-yn-1-yl)methyl]-1-[1-(3,3-dimethylbutyl)-3-fluoropiperidin-4-yl]methanamine?

The canonical SMILES for acetylene;N-[(3-chloro-3,6-dimethylcyclohepta-1,6-dien-4-yn-1-yl)methyl]-1-[1-(3,3-dimethylbutyl)-3-fluoropiperidin-4-yl]methanamine is C#C.CC1=CC(CNCC2CCN(CCC(C)(C)C)CC2F)=CC(C)(Cl)C#C1.

What is the InChIKey of acetylene;N-[(3-chloro-3,6-dimethylcyclohepta-1,6-dien-4-yn-1-yl)methyl]-1-[1-(3,3-dimethylbutyl)-3-fluoropiperidin-4-yl]methanamine?

The InChIKey is NFYUHKXJIGTEMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34ClFN2.C2H2/c1-17-6-8-22(5,23)13-18(12-17)14-25-15-19-7-10-26(16-20(19)24)11-9-21(2,3)4;1-2/h12-13,19-20,25H,7,9-11,14-16H2,1-5H3;1-2H.

What are the key properties of acetylene;N-[(3-chloro-3,6-dimethylcyclohepta-1,6-dien-4-yn-1-yl)methyl]-1-[1-(3,3-dimethylbutyl)-3-fluoropiperidin-4-yl]methanamine?

acetylene;N-[(3-chloro-3,6-dimethylcyclohepta-1,6-dien-4-yn-1-yl)methyl]-1-[1-(3,3-dimethylbutyl)-3-fluoropiperidin-4-yl]methanamine has a molecular weight of 407.02 g/mol, XLogP of 4.81, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for acetylene;N-[(3-chloro-3,6-dimethylcyclohepta-1,6-dien-4-yn-1-yl)methyl]-1-[1-(3,3-dimethylbutyl)-3-fluoropiperidin-4-yl]methanamine is sourced from PubChem (CID 142385583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).