IVDUWHCDQCMJJB-UHFFFAOYSA-N

C₁₆H₂₃F₃N₂ — CID 158815051

About IVDUWHCDQCMJJB-UHFFFAOYSA-N

IVDUWHCDQCMJJB-UHFFFAOYSA-N (PubChem CID 158815051) has the molecular formula C₁₆H₂₃F₃N₂ and a molecular weight of 300.37 g/mol. Its IUPAC name is 2-(cyclohexen-1-yl)ethanamine;[4-(trifluoromethyl)phenyl]methanamine.

Molecular Properties

• Compound Name: IVDUWHCDQCMJJB-UHFFFAOYSA-N
• PubChem CID: 158815051
• Molecular Formula: C₁₆H₂₃F₃N₂
• Molecular Weight: 300.37 g/mol
• Exact Mass: 300.18
• IUPAC Name: 2-(cyclohexen-1-yl)ethanamine;[4-(trifluoromethyl)phenyl]methanamine
• SMILES: NCCC1=CCCCC1.NCc1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C8H8F3N.C8H15N/c9-8(10,11)7-3-1-6(5-12)2-4-7;9-7-6-8-4-2-1-3-5-8/h1-4H,5,12H2;4H,1-3,5-7,9H2
• InChIKey: IVDUWHCDQCMJJB-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 52.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	300.37
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of IVDUWHCDQCMJJB-UHFFFAOYSA-N?

The IUPAC name of IVDUWHCDQCMJJB-UHFFFAOYSA-N (CID 158815051) is 2-(cyclohexen-1-yl)ethanamine;[4-(trifluoromethyl)phenyl]methanamine.

What is the SMILES notation for IVDUWHCDQCMJJB-UHFFFAOYSA-N?

The canonical SMILES for IVDUWHCDQCMJJB-UHFFFAOYSA-N is NCCC1=CCCCC1.NCc1ccc(C(F)(F)F)cc1.

What is the InChIKey of IVDUWHCDQCMJJB-UHFFFAOYSA-N?

The InChIKey is IVDUWHCDQCMJJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3N.C8H15N/c9-8(10,11)7-3-1-6(5-12)2-4-7;9-7-6-8-4-2-1-3-5-8/h1-4H,5,12H2;4H,1-3,5-7,9H2.

What are the key properties of IVDUWHCDQCMJJB-UHFFFAOYSA-N?

IVDUWHCDQCMJJB-UHFFFAOYSA-N has a molecular weight of 300.37 g/mol, XLogP of 4.00, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for IVDUWHCDQCMJJB-UHFFFAOYSA-N is sourced from PubChem (CID 158815051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158815051 — identifiers, structure, computed properties (public domain)

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