4-[[2-(2-fluorophenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-N-(1-methoxybutan-2-yl)cyclohexan-1-amine

C26H34FNO3 — CID 122658187

About 4-[[2-(2-fluorophenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-N-(1-methoxybutan-2-yl)cyclohexan-1-amine

4-[[2-(2-fluorophenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-N-(1-methoxybutan-2-yl)cyclohexan-1-amine (PubChem CID 122658187) has the molecular formula C26H34FNO3 and a molecular weight of 427.56 g/mol. Its IUPAC name is 4-[[2-(2-fluorophenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-N-(1-methoxybutan-2-yl)cyclohexan-1-amine.

Molecular Properties

• Compound Name: 4-[[2-(2-fluorophenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-N-(1-methoxybutan-2-yl)cyclohexan-1-amine
• PubChem CID: 122658187
• Molecular Formula: C26H34FNO3
• Molecular Weight: 427.56 g/mol
• Exact Mass: 427.25
• IUPAC Name: 4-[[2-(2-fluorophenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-N-(1-methoxybutan-2-yl)cyclohexan-1-amine
• SMILES: CCC(COC)NC1CCC(Oc2ccc3c(c2)CCC(c2ccccc2F)O3)CC1
• InChI: InChI=1S/C26H34FNO3/c1-3-19(17-29-2)28-20-9-11-21(12-10-20)30-22-13-15-25-18(16-22)8-14-26(31-25)23-6-4-5-7-24(23)27/h4-7,13,15-16,19-21,26,28H,3,8-12,14,17H2,1-2H3
• InChIKey: KEMYJGLPTHXWLV-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 39.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	427.56
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(2-fluorophenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-N-(1-methoxybutan-2-yl)cyclohexan-1-amine?

The IUPAC name of 4-[[2-(2-fluorophenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-N-(1-methoxybutan-2-yl)cyclohexan-1-amine (CID 122658187) is 4-[[2-(2-fluorophenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-N-(1-methoxybutan-2-yl)cyclohexan-1-amine.

What is the SMILES notation for 4-[[2-(2-fluorophenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-N-(1-methoxybutan-2-yl)cyclohexan-1-amine?

The canonical SMILES for 4-[[2-(2-fluorophenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-N-(1-methoxybutan-2-yl)cyclohexan-1-amine is CCC(COC)NC1CCC(Oc2ccc3c(c2)CCC(c2ccccc2F)O3)CC1.

What is the InChIKey of 4-[[2-(2-fluorophenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-N-(1-methoxybutan-2-yl)cyclohexan-1-amine?

The InChIKey is KEMYJGLPTHXWLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34FNO3/c1-3-19(17-29-2)28-20-9-11-21(12-10-20)30-22-13-15-25-18(16-22)8-14-26(31-25)23-6-4-5-7-24(23)27/h4-7,13,15-16,19-21,26,28H,3,8-12,14,17H2,1-2H3.

What are the key properties of 4-[[2-(2-fluorophenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-N-(1-methoxybutan-2-yl)cyclohexan-1-amine?

4-[[2-(2-fluorophenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-N-(1-methoxybutan-2-yl)cyclohexan-1-amine has a molecular weight of 427.56 g/mol, XLogP of 5.60, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-(2-fluorophenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-N-(1-methoxybutan-2-yl)cyclohexan-1-amine is sourced from PubChem (CID 122658187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).