5-[4-[1,1-difluoro-3-(4-pentylcyclohexyl)propoxy]-2-fluorophenyl]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)benzene

C29H30F8O — CID 59247597

About 5-[4-[1,1-difluoro-3-(4-pentylcyclohexyl)propoxy]-2-fluorophenyl]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)benzene

5-[4-[1,1-difluoro-3-(4-pentylcyclohexyl)propoxy]-2-fluorophenyl]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)benzene (PubChem CID 59247597) has the molecular formula C29H30F8O and a molecular weight of 546.54 g/mol. Its IUPAC name is 5-[4-[1,1-difluoro-3-(4-pentylcyclohexyl)propoxy]-2-fluorophenyl]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)benzene.

Molecular Properties

• Compound Name: 5-[4-[1,1-difluoro-3-(4-pentylcyclohexyl)propoxy]-2-fluorophenyl]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)benzene
• PubChem CID: 59247597
• Molecular Formula: C29H30F8O
• Molecular Weight: 546.54 g/mol
• Exact Mass: 546.22
• IUPAC Name: 5-[4-[1,1-difluoro-3-(4-pentylcyclohexyl)propoxy]-2-fluorophenyl]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)benzene
• SMILES: CCCCCC1CCC(CCC(F)(F)Oc2ccc(-c3cc(F)c(C#CC(F)(F)F)c(F)c3)c(F)c2)CC1
• InChI: InChI=1S/C29H30F8O/c1-2-3-4-5-19-6-8-20(9-7-19)12-15-29(36,37)38-22-10-11-23(27(32)18-22)21-16-25(30)24(26(31)17-21)13-14-28(33,34)35/h10-11,16-20H,2-9,12,15H2,1H3
• InChIKey: IMOUXZLAARZRJA-UHFFFAOYSA-N
• XLogP: 9.82
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.54
LogP ≤ 5	9.82
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': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-[1,1-difluoro-3-(4-pentylcyclohexyl)propoxy]-2-fluorophenyl]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)benzene?

The IUPAC name of 5-[4-[1,1-difluoro-3-(4-pentylcyclohexyl)propoxy]-2-fluorophenyl]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)benzene (CID 59247597) is 5-[4-[1,1-difluoro-3-(4-pentylcyclohexyl)propoxy]-2-fluorophenyl]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)benzene.

What is the SMILES notation for 5-[4-[1,1-difluoro-3-(4-pentylcyclohexyl)propoxy]-2-fluorophenyl]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)benzene?

The canonical SMILES for 5-[4-[1,1-difluoro-3-(4-pentylcyclohexyl)propoxy]-2-fluorophenyl]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)benzene is CCCCCC1CCC(CCC(F)(F)Oc2ccc(-c3cc(F)c(C#CC(F)(F)F)c(F)c3)c(F)c2)CC1.

What is the InChIKey of 5-[4-[1,1-difluoro-3-(4-pentylcyclohexyl)propoxy]-2-fluorophenyl]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)benzene?

The InChIKey is IMOUXZLAARZRJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F8O/c1-2-3-4-5-19-6-8-20(9-7-19)12-15-29(36,37)38-22-10-11-23(27(32)18-22)21-16-25(30)24(26(31)17-21)13-14-28(33,34)35/h10-11,16-20H,2-9,12,15H2,1H3.

What are the key properties of 5-[4-[1,1-difluoro-3-(4-pentylcyclohexyl)propoxy]-2-fluorophenyl]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)benzene?

5-[4-[1,1-difluoro-3-(4-pentylcyclohexyl)propoxy]-2-fluorophenyl]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)benzene has a molecular weight of 546.54 g/mol, XLogP of 9.82, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[1,1-difluoro-3-(4-pentylcyclohexyl)propoxy]-2-fluorophenyl]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)benzene is sourced from PubChem (CID 59247597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).