2-[chloro(difluoro)methyl]-1,3-difluoro-5-[4-[4-[4-(methoxymethyl)cyclohexyl]cyclohexyl]butyl]benzene

C25H35ClF4O — CID 20654091

About 2-[chloro(difluoro)methyl]-1,3-difluoro-5-[4-[4-[4-(methoxymethyl)cyclohexyl]cyclohexyl]butyl]benzene

2-[chloro(difluoro)methyl]-1,3-difluoro-5-[4-[4-[4-(methoxymethyl)cyclohexyl]cyclohexyl]butyl]benzene (PubChem CID 20654091) has the molecular formula C25H35ClF4O and a molecular weight of 463.00 g/mol. Its IUPAC name is 2-[chloro(difluoro)methyl]-1,3-difluoro-5-[4-[4-[4-(methoxymethyl)cyclohexyl]cyclohexyl]butyl]benzene.

Molecular Properties

• Compound Name: 2-[chloro(difluoro)methyl]-1,3-difluoro-5-[4-[4-[4-(methoxymethyl)cyclohexyl]cyclohexyl]butyl]benzene
• PubChem CID: 20654091
• Molecular Formula: C25H35ClF4O
• Molecular Weight: 463.00 g/mol
• Exact Mass: 462.23
• IUPAC Name: 2-[chloro(difluoro)methyl]-1,3-difluoro-5-[4-[4-[4-(methoxymethyl)cyclohexyl]cyclohexyl]butyl]benzene
• SMILES: COCC1CCC(C2CCC(CCCCc3cc(F)c(C(F)(F)Cl)c(F)c3)CC2)CC1
• InChI: InChI=1S/C25H35ClF4O/c1-31-16-18-8-12-21(13-9-18)20-10-6-17(7-11-20)4-2-3-5-19-14-22(27)24(23(28)15-19)25(26,29)30/h14-15,17-18,20-21H,2-13,16H2,1H3
• InChIKey: STLXTOSIHFKRKF-UHFFFAOYSA-N
• XLogP: 8.22
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.00
LogP ≤ 5	8.22
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)methyl]-1,3-difluoro-5-[4-[4-[4-(methoxymethyl)cyclohexyl]cyclohexyl]butyl]benzene?

The IUPAC name of 2-[chloro(difluoro)methyl]-1,3-difluoro-5-[4-[4-[4-(methoxymethyl)cyclohexyl]cyclohexyl]butyl]benzene (CID 20654091) is 2-[chloro(difluoro)methyl]-1,3-difluoro-5-[4-[4-[4-(methoxymethyl)cyclohexyl]cyclohexyl]butyl]benzene.

What is the SMILES notation for 2-[chloro(difluoro)methyl]-1,3-difluoro-5-[4-[4-[4-(methoxymethyl)cyclohexyl]cyclohexyl]butyl]benzene?

The canonical SMILES for 2-[chloro(difluoro)methyl]-1,3-difluoro-5-[4-[4-[4-(methoxymethyl)cyclohexyl]cyclohexyl]butyl]benzene is COCC1CCC(C2CCC(CCCCc3cc(F)c(C(F)(F)Cl)c(F)c3)CC2)CC1.

What is the InChIKey of 2-[chloro(difluoro)methyl]-1,3-difluoro-5-[4-[4-[4-(methoxymethyl)cyclohexyl]cyclohexyl]butyl]benzene?

The InChIKey is STLXTOSIHFKRKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35ClF4O/c1-31-16-18-8-12-21(13-9-18)20-10-6-17(7-11-20)4-2-3-5-19-14-22(27)24(23(28)15-19)25(26,29)30/h14-15,17-18,20-21H,2-13,16H2,1H3.

What are the key properties of 2-[chloro(difluoro)methyl]-1,3-difluoro-5-[4-[4-[4-(methoxymethyl)cyclohexyl]cyclohexyl]butyl]benzene?

2-[chloro(difluoro)methyl]-1,3-difluoro-5-[4-[4-[4-(methoxymethyl)cyclohexyl]cyclohexyl]butyl]benzene has a molecular weight of 463.00 g/mol, XLogP of 8.22, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[chloro(difluoro)methyl]-1,3-difluoro-5-[4-[4-[4-(methoxymethyl)cyclohexyl]cyclohexyl]butyl]benzene is sourced from PubChem (CID 20654091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).