1,2,3-trifluoro-6-[2-[4-[2-[4-(methoxymethyl)cyclohexyl]ethyl]phenyl]ethynyl]naphthalene

C28H27F3O — CID 139858278

About 1,2,3-trifluoro-6-[2-[4-[2-[4-(methoxymethyl)cyclohexyl]ethyl]phenyl]ethynyl]naphthalene

1,2,3-trifluoro-6-[2-[4-[2-[4-(methoxymethyl)cyclohexyl]ethyl]phenyl]ethynyl]naphthalene (PubChem CID 139858278) has the molecular formula C28H27F3O and a molecular weight of 436.52 g/mol. Its IUPAC name is 1,2,3-trifluoro-6-[2-[4-[2-[4-(methoxymethyl)cyclohexyl]ethyl]phenyl]ethynyl]naphthalene.

Molecular Properties

• Compound Name: 1,2,3-trifluoro-6-[2-[4-[2-[4-(methoxymethyl)cyclohexyl]ethyl]phenyl]ethynyl]naphthalene
• PubChem CID: 139858278
• Molecular Formula: C28H27F3O
• Molecular Weight: 436.52 g/mol
• Exact Mass: 436.20
• IUPAC Name: 1,2,3-trifluoro-6-[2-[4-[2-[4-(methoxymethyl)cyclohexyl]ethyl]phenyl]ethynyl]naphthalene
• SMILES: COCC1CCC(CCc2ccc(C#Cc3ccc4c(F)c(F)c(F)cc4c3)cc2)CC1
• InChI: InChI=1S/C28H27F3O/c1-32-18-23-12-9-21(10-13-23)7-4-19-2-5-20(6-3-19)8-11-22-14-15-25-24(16-22)17-26(29)28(31)27(25)30/h2-3,5-6,14-17,21,23H,4,7,9-10,12-13,18H2,1H3
• InChIKey: KAIYFUYNLNUZHQ-UHFFFAOYSA-N
• XLogP: 7.04
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.52
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,2,3-trifluoro-6-[2-[4-[2-[4-(methoxymethyl)cyclohexyl]ethyl]phenyl]ethynyl]naphthalene?

The IUPAC name of 1,2,3-trifluoro-6-[2-[4-[2-[4-(methoxymethyl)cyclohexyl]ethyl]phenyl]ethynyl]naphthalene (CID 139858278) is 1,2,3-trifluoro-6-[2-[4-[2-[4-(methoxymethyl)cyclohexyl]ethyl]phenyl]ethynyl]naphthalene.

What is the SMILES notation for 1,2,3-trifluoro-6-[2-[4-[2-[4-(methoxymethyl)cyclohexyl]ethyl]phenyl]ethynyl]naphthalene?

The canonical SMILES for 1,2,3-trifluoro-6-[2-[4-[2-[4-(methoxymethyl)cyclohexyl]ethyl]phenyl]ethynyl]naphthalene is COCC1CCC(CCc2ccc(C#Cc3ccc4c(F)c(F)c(F)cc4c3)cc2)CC1.

What is the InChIKey of 1,2,3-trifluoro-6-[2-[4-[2-[4-(methoxymethyl)cyclohexyl]ethyl]phenyl]ethynyl]naphthalene?

The InChIKey is KAIYFUYNLNUZHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3O/c1-32-18-23-12-9-21(10-13-23)7-4-19-2-5-20(6-3-19)8-11-22-14-15-25-24(16-22)17-26(29)28(31)27(25)30/h2-3,5-6,14-17,21,23H,4,7,9-10,12-13,18H2,1H3.

What are the key properties of 1,2,3-trifluoro-6-[2-[4-[2-[4-(methoxymethyl)cyclohexyl]ethyl]phenyl]ethynyl]naphthalene?

1,2,3-trifluoro-6-[2-[4-[2-[4-(methoxymethyl)cyclohexyl]ethyl]phenyl]ethynyl]naphthalene has a molecular weight of 436.52 g/mol, XLogP of 7.04, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2,3-trifluoro-6-[2-[4-[2-[4-(methoxymethyl)cyclohexyl]ethyl]phenyl]ethynyl]naphthalene is sourced from PubChem (CID 139858278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).