1-(methoxymethyl)-6-methyl-3-[3,3,3-trifluoro-2-[(4-methoxy-1-methylcyclohexa-2,4-dien-1-yl)methyl]-2-(trifluoromethyl)propyl]cyclohexa-1,3-diene

C22H28F6O2 — CID 160893011

About 1-(methoxymethyl)-6-methyl-3-[3,3,3-trifluoro-2-[(4-methoxy-1-methylcyclohexa-2,4-dien-1-yl)methyl]-2-(trifluoromethyl)propyl]cyclohexa-1,3-diene

1-(methoxymethyl)-6-methyl-3-[3,3,3-trifluoro-2-[(4-methoxy-1-methylcyclohexa-2,4-dien-1-yl)methyl]-2-(trifluoromethyl)propyl]cyclohexa-1,3-diene (PubChem CID 160893011) has the molecular formula C22H28F6O2 and a molecular weight of 438.45 g/mol. Its IUPAC name is 1-(methoxymethyl)-6-methyl-3-[3,3,3-trifluoro-2-[(4-methoxy-1-methylcyclohexa-2,4-dien-1-yl)methyl]-2-(trifluoromethyl)propyl]cyclohexa-1,3-diene.

Molecular Properties

• Compound Name: 1-(methoxymethyl)-6-methyl-3-[3,3,3-trifluoro-2-[(4-methoxy-1-methylcyclohexa-2,4-dien-1-yl)methyl]-2-(trifluoromethyl)propyl]cyclohexa-1,3-diene
• PubChem CID: 160893011
• Molecular Formula: C22H28F6O2
• Molecular Weight: 438.45 g/mol
• Exact Mass: 438.20
• IUPAC Name: 1-(methoxymethyl)-6-methyl-3-[3,3,3-trifluoro-2-[(4-methoxy-1-methylcyclohexa-2,4-dien-1-yl)methyl]-2-(trifluoromethyl)propyl]cyclohexa-1,3-diene
• SMILES: COCC1=CC(CC(CC2(C)C=CC(OC)=CC2)(C(F)(F)F)C(F)(F)F)=CCC1C
• InChI: InChI=1S/C22H28F6O2/c1-15-5-6-16(11-17(15)13-29-3)12-20(21(23,24)25,22(26,27)28)14-19(2)9-7-18(30-4)8-10-19/h6-9,11,15H,5,10,12-14H2,1-4H3
• InChIKey: SONCKFCUICWAHE-UHFFFAOYSA-N
• XLogP: 6.91
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.45
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 1-(methoxymethyl)-6-methyl-3-[3,3,3-trifluoro-2-[(4-methoxy-1-methylcyclohexa-2,4-dien-1-yl)methyl]-2-(trifluoromethyl)propyl]cyclohexa-1,3-diene?

The IUPAC name of 1-(methoxymethyl)-6-methyl-3-[3,3,3-trifluoro-2-[(4-methoxy-1-methylcyclohexa-2,4-dien-1-yl)methyl]-2-(trifluoromethyl)propyl]cyclohexa-1,3-diene (CID 160893011) is 1-(methoxymethyl)-6-methyl-3-[3,3,3-trifluoro-2-[(4-methoxy-1-methylcyclohexa-2,4-dien-1-yl)methyl]-2-(trifluoromethyl)propyl]cyclohexa-1,3-diene.

What is the SMILES notation for 1-(methoxymethyl)-6-methyl-3-[3,3,3-trifluoro-2-[(4-methoxy-1-methylcyclohexa-2,4-dien-1-yl)methyl]-2-(trifluoromethyl)propyl]cyclohexa-1,3-diene?

The canonical SMILES for 1-(methoxymethyl)-6-methyl-3-[3,3,3-trifluoro-2-[(4-methoxy-1-methylcyclohexa-2,4-dien-1-yl)methyl]-2-(trifluoromethyl)propyl]cyclohexa-1,3-diene is COCC1=CC(CC(CC2(C)C=CC(OC)=CC2)(C(F)(F)F)C(F)(F)F)=CCC1C.

What is the InChIKey of 1-(methoxymethyl)-6-methyl-3-[3,3,3-trifluoro-2-[(4-methoxy-1-methylcyclohexa-2,4-dien-1-yl)methyl]-2-(trifluoromethyl)propyl]cyclohexa-1,3-diene?

The InChIKey is SONCKFCUICWAHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F6O2/c1-15-5-6-16(11-17(15)13-29-3)12-20(21(23,24)25,22(26,27)28)14-19(2)9-7-18(30-4)8-10-19/h6-9,11,15H,5,10,12-14H2,1-4H3.

What are the key properties of 1-(methoxymethyl)-6-methyl-3-[3,3,3-trifluoro-2-[(4-methoxy-1-methylcyclohexa-2,4-dien-1-yl)methyl]-2-(trifluoromethyl)propyl]cyclohexa-1,3-diene?

1-(methoxymethyl)-6-methyl-3-[3,3,3-trifluoro-2-[(4-methoxy-1-methylcyclohexa-2,4-dien-1-yl)methyl]-2-(trifluoromethyl)propyl]cyclohexa-1,3-diene has a molecular weight of 438.45 g/mol, XLogP of 6.91, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(methoxymethyl)-6-methyl-3-[3,3,3-trifluoro-2-[(4-methoxy-1-methylcyclohexa-2,4-dien-1-yl)methyl]-2-(trifluoromethyl)propyl]cyclohexa-1,3-diene is sourced from PubChem (CID 160893011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).