(5E)-5-(2-fluorophenoxy)-2-(3-propan-2-ylpiperidin-1-yl)-4-(trifluoromethyl)hepta-2,5-dien-1-amine

C22H30F4N2O — CID 167194187

About (5E)-5-(2-fluorophenoxy)-2-(3-propan-2-ylpiperidin-1-yl)-4-(trifluoromethyl)hepta-2,5-dien-1-amine

(5E)-5-(2-fluorophenoxy)-2-(3-propan-2-ylpiperidin-1-yl)-4-(trifluoromethyl)hepta-2,5-dien-1-amine (PubChem CID 167194187) has the molecular formula C22H30F4N2O and a molecular weight of 414.49 g/mol. Its IUPAC name is (5E)-5-(2-fluorophenoxy)-2-(3-propan-2-ylpiperidin-1-yl)-4-(trifluoromethyl)hepta-2,5-dien-1-amine.

Molecular Properties

• Compound Name: (5E)-5-(2-fluorophenoxy)-2-(3-propan-2-ylpiperidin-1-yl)-4-(trifluoromethyl)hepta-2,5-dien-1-amine
• PubChem CID: 167194187
• Molecular Formula: C22H30F4N2O
• Molecular Weight: 414.49 g/mol
• Exact Mass: 414.23
• IUPAC Name: (5E)-5-(2-fluorophenoxy)-2-(3-propan-2-ylpiperidin-1-yl)-4-(trifluoromethyl)hepta-2,5-dien-1-amine
• SMILES: C/C=C(/Oc1ccccc1F)C(C=C(CN)N1CCCC(C(C)C)C1)C(F)(F)F
• InChI: InChI=1S/C22H30F4N2O/c1-4-20(29-21-10-6-5-9-19(21)23)18(22(24,25)26)12-17(13-27)28-11-7-8-16(14-28)15(2)3/h4-6,9-10,12,15-16,18H,7-8,11,13-14,27H2,1-3H3/b17-12?,20-4+
• InChIKey: GHJJJGLIMNIBIQ-NUITYYLJSA-N
• XLogP: 5.50
• TPSA: 38.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	414.49
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-5-(2-fluorophenoxy)-2-(3-propan-2-ylpiperidin-1-yl)-4-(trifluoromethyl)hepta-2,5-dien-1-amine?

The IUPAC name of (5E)-5-(2-fluorophenoxy)-2-(3-propan-2-ylpiperidin-1-yl)-4-(trifluoromethyl)hepta-2,5-dien-1-amine (CID 167194187) is (5E)-5-(2-fluorophenoxy)-2-(3-propan-2-ylpiperidin-1-yl)-4-(trifluoromethyl)hepta-2,5-dien-1-amine.

What is the SMILES notation for (5E)-5-(2-fluorophenoxy)-2-(3-propan-2-ylpiperidin-1-yl)-4-(trifluoromethyl)hepta-2,5-dien-1-amine?

The canonical SMILES for (5E)-5-(2-fluorophenoxy)-2-(3-propan-2-ylpiperidin-1-yl)-4-(trifluoromethyl)hepta-2,5-dien-1-amine is C/C=C(/Oc1ccccc1F)C(C=C(CN)N1CCCC(C(C)C)C1)C(F)(F)F.

What is the InChIKey of (5E)-5-(2-fluorophenoxy)-2-(3-propan-2-ylpiperidin-1-yl)-4-(trifluoromethyl)hepta-2,5-dien-1-amine?

The InChIKey is GHJJJGLIMNIBIQ-NUITYYLJSA-N. The full InChI is InChI=1S/C22H30F4N2O/c1-4-20(29-21-10-6-5-9-19(21)23)18(22(24,25)26)12-17(13-27)28-11-7-8-16(14-28)15(2)3/h4-6,9-10,12,15-16,18H,7-8,11,13-14,27H2,1-3H3/b17-12?,20-4+.

What are the key properties of (5E)-5-(2-fluorophenoxy)-2-(3-propan-2-ylpiperidin-1-yl)-4-(trifluoromethyl)hepta-2,5-dien-1-amine?

(5E)-5-(2-fluorophenoxy)-2-(3-propan-2-ylpiperidin-1-yl)-4-(trifluoromethyl)hepta-2,5-dien-1-amine has a molecular weight of 414.49 g/mol, XLogP of 5.50, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-(2-fluorophenoxy)-2-(3-propan-2-ylpiperidin-1-yl)-4-(trifluoromethyl)hepta-2,5-dien-1-amine is sourced from PubChem (CID 167194187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).