2-[chloro(difluoro)methyl]-1,3-difluoro-5-(4-fluorocyclohexyl)benzene;2-[4-(2-fluoroethyl)cyclohexyl]-5-pentyl-1,3-dioxane

C30H43ClF6O2 — CID 158294877

About 2-[chloro(difluoro)methyl]-1,3-difluoro-5-(4-fluorocyclohexyl)benzene;2-[4-(2-fluoroethyl)cyclohexyl]-5-pentyl-1,3-dioxane

2-[chloro(difluoro)methyl]-1,3-difluoro-5-(4-fluorocyclohexyl)benzene;2-[4-(2-fluoroethyl)cyclohexyl]-5-pentyl-1,3-dioxane (PubChem CID 158294877) has the molecular formula C30H43ClF6O2 and a molecular weight of 585.11 g/mol. Its IUPAC name is 2-[chloro(difluoro)methyl]-1,3-difluoro-5-(4-fluorocyclohexyl)benzene;2-[4-(2-fluoroethyl)cyclohexyl]-5-pentyl-1,3-dioxane.

Molecular Properties

• Compound Name: 2-[chloro(difluoro)methyl]-1,3-difluoro-5-(4-fluorocyclohexyl)benzene;2-[4-(2-fluoroethyl)cyclohexyl]-5-pentyl-1,3-dioxane
• PubChem CID: 158294877
• Molecular Formula: C30H43ClF6O2
• Molecular Weight: 585.11 g/mol
• Exact Mass: 584.29
• IUPAC Name: 2-[chloro(difluoro)methyl]-1,3-difluoro-5-(4-fluorocyclohexyl)benzene;2-[4-(2-fluoroethyl)cyclohexyl]-5-pentyl-1,3-dioxane
• SMILES: CCCCCC1COC(C2CCC(CCF)CC2)OC1.Fc1cc(C2CCC(F)CC2)cc(F)c1C(F)(F)Cl
• InChI: InChI=1S/C17H31FO2.C13H12ClF5/c1-2-3-4-5-15-12-19-17(20-13-15)16-8-6-14(7-9-16)10-11-18;14-13(18,19)12-10(16)5-8(6-11(12)17)7-1-3-9(15)4-2-7/h14-17H,2-13H2,1H3;5-7,9H,1-4H2
• InChIKey: GLUDNKPIZKHPGQ-UHFFFAOYSA-N
• XLogP: 9.97
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.11
LogP ≤ 5	9.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[chloro(difluoro)methyl]-1,3-difluoro-5-(4-fluorocyclohexyl)benzene;2-[4-(2-fluoroethyl)cyclohexyl]-5-pentyl-1,3-dioxane?

The IUPAC name of 2-[chloro(difluoro)methyl]-1,3-difluoro-5-(4-fluorocyclohexyl)benzene;2-[4-(2-fluoroethyl)cyclohexyl]-5-pentyl-1,3-dioxane (CID 158294877) is 2-[chloro(difluoro)methyl]-1,3-difluoro-5-(4-fluorocyclohexyl)benzene;2-[4-(2-fluoroethyl)cyclohexyl]-5-pentyl-1,3-dioxane.

What is the SMILES notation for 2-[chloro(difluoro)methyl]-1,3-difluoro-5-(4-fluorocyclohexyl)benzene;2-[4-(2-fluoroethyl)cyclohexyl]-5-pentyl-1,3-dioxane?

The canonical SMILES for 2-[chloro(difluoro)methyl]-1,3-difluoro-5-(4-fluorocyclohexyl)benzene;2-[4-(2-fluoroethyl)cyclohexyl]-5-pentyl-1,3-dioxane is CCCCCC1COC(C2CCC(CCF)CC2)OC1.Fc1cc(C2CCC(F)CC2)cc(F)c1C(F)(F)Cl.

What is the InChIKey of 2-[chloro(difluoro)methyl]-1,3-difluoro-5-(4-fluorocyclohexyl)benzene;2-[4-(2-fluoroethyl)cyclohexyl]-5-pentyl-1,3-dioxane?

The InChIKey is GLUDNKPIZKHPGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31FO2.C13H12ClF5/c1-2-3-4-5-15-12-19-17(20-13-15)16-8-6-14(7-9-16)10-11-18;14-13(18,19)12-10(16)5-8(6-11(12)17)7-1-3-9(15)4-2-7/h14-17H,2-13H2,1H3;5-7,9H,1-4H2.

What are the key properties of 2-[chloro(difluoro)methyl]-1,3-difluoro-5-(4-fluorocyclohexyl)benzene;2-[4-(2-fluoroethyl)cyclohexyl]-5-pentyl-1,3-dioxane?

2-[chloro(difluoro)methyl]-1,3-difluoro-5-(4-fluorocyclohexyl)benzene;2-[4-(2-fluoroethyl)cyclohexyl]-5-pentyl-1,3-dioxane has a molecular weight of 585.11 g/mol, XLogP of 9.97, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[chloro(difluoro)methyl]-1,3-difluoro-5-(4-fluorocyclohexyl)benzene;2-[4-(2-fluoroethyl)cyclohexyl]-5-pentyl-1,3-dioxane is sourced from PubChem (CID 158294877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).