2-[chloro(difluoro)methoxy]-5-[4-[4-[2,2-difluoro-2-[4-(4-fluorobutyl)cyclohexyl]ethyl]cyclohexyl]cyclohexyl]-1,3-difluorobenzene

C31H42ClF7O — CID 18344226

About 2-[chloro(difluoro)methoxy]-5-[4-[4-[2,2-difluoro-2-[4-(4-fluorobutyl)cyclohexyl]ethyl]cyclohexyl]cyclohexyl]-1,3-difluorobenzene

2-[chloro(difluoro)methoxy]-5-[4-[4-[2,2-difluoro-2-[4-(4-fluorobutyl)cyclohexyl]ethyl]cyclohexyl]cyclohexyl]-1,3-difluorobenzene (PubChem CID 18344226) has the molecular formula C31H42ClF7O and a molecular weight of 599.12 g/mol. Its IUPAC name is 2-[chloro(difluoro)methoxy]-5-[4-[4-[2,2-difluoro-2-[4-(4-fluorobutyl)cyclohexyl]ethyl]cyclohexyl]cyclohexyl]-1,3-difluorobenzene.

Molecular Properties

• Compound Name: 2-[chloro(difluoro)methoxy]-5-[4-[4-[2,2-difluoro-2-[4-(4-fluorobutyl)cyclohexyl]ethyl]cyclohexyl]cyclohexyl]-1,3-difluorobenzene
• PubChem CID: 18344226
• Molecular Formula: C31H42ClF7O
• Molecular Weight: 599.12 g/mol
• Exact Mass: 598.28
• IUPAC Name: 2-[chloro(difluoro)methoxy]-5-[4-[4-[2,2-difluoro-2-[4-(4-fluorobutyl)cyclohexyl]ethyl]cyclohexyl]cyclohexyl]-1,3-difluorobenzene
• SMILES: FCCCCC1CCC(C(F)(F)CC2CCC(C3CCC(c4cc(F)c(OC(F)(F)Cl)c(F)c4)CC3)CC2)CC1
• InChI: InChI=1S/C31H42ClF7O/c32-31(38,39)40-29-27(34)17-25(18-28(29)35)24-12-10-23(11-13-24)22-8-4-21(5-9-22)19-30(36,37)26-14-6-20(7-15-26)3-1-2-16-33/h17-18,20-24,26H,1-16,19H2
• InChIKey: NGNQTMMRHGKWKB-UHFFFAOYSA-N
• XLogP: 11.18
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.12
LogP ≤ 5	11.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

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)methoxy]-5-[4-[4-[2,2-difluoro-2-[4-(4-fluorobutyl)cyclohexyl]ethyl]cyclohexyl]cyclohexyl]-1,3-difluorobenzene?

The IUPAC name of 2-[chloro(difluoro)methoxy]-5-[4-[4-[2,2-difluoro-2-[4-(4-fluorobutyl)cyclohexyl]ethyl]cyclohexyl]cyclohexyl]-1,3-difluorobenzene (CID 18344226) is 2-[chloro(difluoro)methoxy]-5-[4-[4-[2,2-difluoro-2-[4-(4-fluorobutyl)cyclohexyl]ethyl]cyclohexyl]cyclohexyl]-1,3-difluorobenzene.

What is the SMILES notation for 2-[chloro(difluoro)methoxy]-5-[4-[4-[2,2-difluoro-2-[4-(4-fluorobutyl)cyclohexyl]ethyl]cyclohexyl]cyclohexyl]-1,3-difluorobenzene?

The canonical SMILES for 2-[chloro(difluoro)methoxy]-5-[4-[4-[2,2-difluoro-2-[4-(4-fluorobutyl)cyclohexyl]ethyl]cyclohexyl]cyclohexyl]-1,3-difluorobenzene is FCCCCC1CCC(C(F)(F)CC2CCC(C3CCC(c4cc(F)c(OC(F)(F)Cl)c(F)c4)CC3)CC2)CC1.

What is the InChIKey of 2-[chloro(difluoro)methoxy]-5-[4-[4-[2,2-difluoro-2-[4-(4-fluorobutyl)cyclohexyl]ethyl]cyclohexyl]cyclohexyl]-1,3-difluorobenzene?

The InChIKey is NGNQTMMRHGKWKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42ClF7O/c32-31(38,39)40-29-27(34)17-25(18-28(29)35)24-12-10-23(11-13-24)22-8-4-21(5-9-22)19-30(36,37)26-14-6-20(7-15-26)3-1-2-16-33/h17-18,20-24,26H,1-16,19H2.

What are the key properties of 2-[chloro(difluoro)methoxy]-5-[4-[4-[2,2-difluoro-2-[4-(4-fluorobutyl)cyclohexyl]ethyl]cyclohexyl]cyclohexyl]-1,3-difluorobenzene?

2-[chloro(difluoro)methoxy]-5-[4-[4-[2,2-difluoro-2-[4-(4-fluorobutyl)cyclohexyl]ethyl]cyclohexyl]cyclohexyl]-1,3-difluorobenzene has a molecular weight of 599.12 g/mol, XLogP of 11.18, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[chloro(difluoro)methoxy]-5-[4-[4-[2,2-difluoro-2-[4-(4-fluorobutyl)cyclohexyl]ethyl]cyclohexyl]cyclohexyl]-1,3-difluorobenzene is sourced from PubChem (CID 18344226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).