(1S)-N-but-2-ynyl-3,3-difluoro-N-methylcyclohexane-1-carboxamide

C₁₂H₁₇F₂NO — CID 125144320

About (1S)-N-but-2-ynyl-3,3-difluoro-N-methylcyclohexane-1-carboxamide

(1S)-N-but-2-ynyl-3,3-difluoro-N-methylcyclohexane-1-carboxamide (PubChem CID 125144320) has the molecular formula C₁₂H₁₇F₂NO and a molecular weight of 229.27 g/mol. Its IUPAC name is (1S)-N-but-2-ynyl-3,3-difluoro-N-methylcyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: (1S)-N-but-2-ynyl-3,3-difluoro-N-methylcyclohexane-1-carboxamide
• PubChem CID: 125144320
• Molecular Formula: C₁₂H₁₇F₂NO
• Molecular Weight: 229.27 g/mol
• Exact Mass: 229.13
• IUPAC Name: (1S)-N-but-2-ynyl-3,3-difluoro-N-methylcyclohexane-1-carboxamide
• SMILES: CC#CCN(C)C(=O)[C@H]1CCCC(F)(F)C1
• InChI: InChI=1S/C12H17F2NO/c1-3-4-8-15(2)11(16)10-6-5-7-12(13,14)9-10/h10H,5-9H2,1-2H3/t10-/m0/s1
• InChIKey: UUVVUOADMIPJDJ-JTQLQIEISA-N
• XLogP: 2.29
• TPSA: 20.31 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 16
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	229.27
LogP ≤ 5	2.29
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 (1S)-N-but-2-ynyl-3,3-difluoro-N-methylcyclohexane-1-carboxamide?

The IUPAC name of (1S)-N-but-2-ynyl-3,3-difluoro-N-methylcyclohexane-1-carboxamide (CID 125144320) is (1S)-N-but-2-ynyl-3,3-difluoro-N-methylcyclohexane-1-carboxamide.

What is the SMILES notation for (1S)-N-but-2-ynyl-3,3-difluoro-N-methylcyclohexane-1-carboxamide?

The canonical SMILES for (1S)-N-but-2-ynyl-3,3-difluoro-N-methylcyclohexane-1-carboxamide is CC#CCN(C)C(=O)[C@H]1CCCC(F)(F)C1.

What is the InChIKey of (1S)-N-but-2-ynyl-3,3-difluoro-N-methylcyclohexane-1-carboxamide?

The InChIKey is UUVVUOADMIPJDJ-JTQLQIEISA-N. The full InChI is InChI=1S/C12H17F2NO/c1-3-4-8-15(2)11(16)10-6-5-7-12(13,14)9-10/h10H,5-9H2,1-2H3/t10-/m0/s1.

What are the key properties of (1S)-N-but-2-ynyl-3,3-difluoro-N-methylcyclohexane-1-carboxamide?

(1S)-N-but-2-ynyl-3,3-difluoro-N-methylcyclohexane-1-carboxamide has a molecular weight of 229.27 g/mol, XLogP of 2.29, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-N-but-2-ynyl-3,3-difluoro-N-methylcyclohexane-1-carboxamide is sourced from PubChem (CID 125144320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 125144320 — identifiers, structure, computed properties (public domain)

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