(5,6,7-trifluoronaphthalen-2-yl) 2,6-difluoro-4-[2-[4-[(E)-prop-1-enyl]cyclohexyl]ethynyl]benzoate

C28H21F5O2 — CID 139854392

About (5,6,7-trifluoronaphthalen-2-yl) 2,6-difluoro-4-[2-[4-[(E)-prop-1-enyl]cyclohexyl]ethynyl]benzoate

(5,6,7-trifluoronaphthalen-2-yl) 2,6-difluoro-4-[2-[4-[(E)-prop-1-enyl]cyclohexyl]ethynyl]benzoate (PubChem CID 139854392) has the molecular formula C28H21F5O2 and a molecular weight of 484.46 g/mol. Its IUPAC name is (5,6,7-trifluoronaphthalen-2-yl) 2,6-difluoro-4-[2-[4-[(E)-prop-1-enyl]cyclohexyl]ethynyl]benzoate.

Molecular Properties

• Compound Name: (5,6,7-trifluoronaphthalen-2-yl) 2,6-difluoro-4-[2-[4-[(E)-prop-1-enyl]cyclohexyl]ethynyl]benzoate
• PubChem CID: 139854392
• Molecular Formula: C28H21F5O2
• Molecular Weight: 484.46 g/mol
• Exact Mass: 484.15
• IUPAC Name: (5,6,7-trifluoronaphthalen-2-yl) 2,6-difluoro-4-[2-[4-[(E)-prop-1-enyl]cyclohexyl]ethynyl]benzoate
• SMILES: C/C=C/C1CCC(C#Cc2cc(F)c(C(=O)Oc3ccc4c(F)c(F)c(F)cc4c3)c(F)c2)CC1
• InChI: InChI=1S/C28H21F5O2/c1-2-3-16-4-6-17(7-5-16)8-9-18-12-22(29)25(23(30)13-18)28(34)35-20-10-11-21-19(14-20)15-24(31)27(33)26(21)32/h2-3,10-17H,4-7H2,1H3/b3-2+
• InChIKey: MTUYUNFKMCHATJ-NSCUHMNNSA-N
• XLogP: 7.49
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.46
LogP ≤ 5	7.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5,6,7-trifluoronaphthalen-2-yl) 2,6-difluoro-4-[2-[4-[(E)-prop-1-enyl]cyclohexyl]ethynyl]benzoate?

The IUPAC name of (5,6,7-trifluoronaphthalen-2-yl) 2,6-difluoro-4-[2-[4-[(E)-prop-1-enyl]cyclohexyl]ethynyl]benzoate (CID 139854392) is (5,6,7-trifluoronaphthalen-2-yl) 2,6-difluoro-4-[2-[4-[(E)-prop-1-enyl]cyclohexyl]ethynyl]benzoate.

What is the SMILES notation for (5,6,7-trifluoronaphthalen-2-yl) 2,6-difluoro-4-[2-[4-[(E)-prop-1-enyl]cyclohexyl]ethynyl]benzoate?

The canonical SMILES for (5,6,7-trifluoronaphthalen-2-yl) 2,6-difluoro-4-[2-[4-[(E)-prop-1-enyl]cyclohexyl]ethynyl]benzoate is C/C=C/C1CCC(C#Cc2cc(F)c(C(=O)Oc3ccc4c(F)c(F)c(F)cc4c3)c(F)c2)CC1.

What is the InChIKey of (5,6,7-trifluoronaphthalen-2-yl) 2,6-difluoro-4-[2-[4-[(E)-prop-1-enyl]cyclohexyl]ethynyl]benzoate?

The InChIKey is MTUYUNFKMCHATJ-NSCUHMNNSA-N. The full InChI is InChI=1S/C28H21F5O2/c1-2-3-16-4-6-17(7-5-16)8-9-18-12-22(29)25(23(30)13-18)28(34)35-20-10-11-21-19(14-20)15-24(31)27(33)26(21)32/h2-3,10-17H,4-7H2,1H3/b3-2+.

What are the key properties of (5,6,7-trifluoronaphthalen-2-yl) 2,6-difluoro-4-[2-[4-[(E)-prop-1-enyl]cyclohexyl]ethynyl]benzoate?

(5,6,7-trifluoronaphthalen-2-yl) 2,6-difluoro-4-[2-[4-[(E)-prop-1-enyl]cyclohexyl]ethynyl]benzoate has a molecular weight of 484.46 g/mol, XLogP of 7.49, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (5,6,7-trifluoronaphthalen-2-yl) 2,6-difluoro-4-[2-[4-[(E)-prop-1-enyl]cyclohexyl]ethynyl]benzoate is sourced from PubChem (CID 139854392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).