2-[(2Z,4E,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-4,5,6,7-tetrahydro-1,3-benzoxazole

C17H20F3NO — CID 178040376

About 2-[(2Z,4E,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-4,5,6,7-tetrahydro-1,3-benzoxazole

2-[(2Z,4E,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-4,5,6,7-tetrahydro-1,3-benzoxazole (PubChem CID 178040376) has the molecular formula C17H20F3NO and a molecular weight of 311.35 g/mol. Its IUPAC name is 2-[(2Z,4E,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-4,5,6,7-tetrahydro-1,3-benzoxazole.

Molecular Properties

• Compound Name: 2-[(2Z,4E,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-4,5,6,7-tetrahydro-1,3-benzoxazole
• PubChem CID: 178040376
• Molecular Formula: C17H20F3NO
• Molecular Weight: 311.35 g/mol
• Exact Mass: 311.15
• IUPAC Name: 2-[(2Z,4E,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-4,5,6,7-tetrahydro-1,3-benzoxazole
• SMILES: C/C=C\C(=C/C(=C/CC)C(F)(F)F)c1nc2c(o1)CCCC2
• InChI: InChI=1S/C17H20F3NO/c1-3-7-12(11-13(8-4-2)17(18,19)20)16-21-14-9-5-6-10-15(14)22-16/h3,7-8,11H,4-6,9-10H2,1-2H3/b7-3-,12-11+,13-8-
• InChIKey: PTYQHGKSFXCEBY-NBFDPMEOSA-N
• XLogP: 5.41
• TPSA: 26.03 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	311.35
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2Z,4E,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-4,5,6,7-tetrahydro-1,3-benzoxazole?

The IUPAC name of 2-[(2Z,4E,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-4,5,6,7-tetrahydro-1,3-benzoxazole (CID 178040376) is 2-[(2Z,4E,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-4,5,6,7-tetrahydro-1,3-benzoxazole.

What is the SMILES notation for 2-[(2Z,4E,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-4,5,6,7-tetrahydro-1,3-benzoxazole?

The canonical SMILES for 2-[(2Z,4E,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-4,5,6,7-tetrahydro-1,3-benzoxazole is C/C=C\C(=C/C(=C/CC)C(F)(F)F)c1nc2c(o1)CCCC2.

What is the InChIKey of 2-[(2Z,4E,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-4,5,6,7-tetrahydro-1,3-benzoxazole?

The InChIKey is PTYQHGKSFXCEBY-NBFDPMEOSA-N. The full InChI is InChI=1S/C17H20F3NO/c1-3-7-12(11-13(8-4-2)17(18,19)20)16-21-14-9-5-6-10-15(14)22-16/h3,7-8,11H,4-6,9-10H2,1-2H3/b7-3-,12-11+,13-8-.

What are the key properties of 2-[(2Z,4E,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-4,5,6,7-tetrahydro-1,3-benzoxazole?

2-[(2Z,4E,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-4,5,6,7-tetrahydro-1,3-benzoxazole has a molecular weight of 311.35 g/mol, XLogP of 5.41, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2Z,4E,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-4,5,6,7-tetrahydro-1,3-benzoxazole is sourced from PubChem (CID 178040376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).