2-[difluoro-[4-[3-fluoro-4-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]phenoxy]methyl]-1,3-difluoro-5-(4-pentylcyclohexyl)benzene

C37H33F9O — CID 59328778

About 2-[difluoro-[4-[3-fluoro-4-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]phenoxy]methyl]-1,3-difluoro-5-(4-pentylcyclohexyl)benzene

2-[difluoro-[4-[3-fluoro-4-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]phenoxy]methyl]-1,3-difluoro-5-(4-pentylcyclohexyl)benzene (PubChem CID 59328778) has the molecular formula C37H33F9O and a molecular weight of 664.65 g/mol. Its IUPAC name is 2-[difluoro-[4-[3-fluoro-4-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]phenoxy]methyl]-1,3-difluoro-5-(4-pentylcyclohexyl)benzene.

Molecular Properties

• Compound Name: 2-[difluoro-[4-[3-fluoro-4-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]phenoxy]methyl]-1,3-difluoro-5-(4-pentylcyclohexyl)benzene
• PubChem CID: 59328778
• Molecular Formula: C37H33F9O
• Molecular Weight: 664.65 g/mol
• Exact Mass: 664.24
• IUPAC Name: 2-[difluoro-[4-[3-fluoro-4-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]phenoxy]methyl]-1,3-difluoro-5-(4-pentylcyclohexyl)benzene
• SMILES: CCCCCC1CCC(c2cc(F)c(C(F)(F)Oc3ccc(-c4ccc(-c5ccc(C(F)(F)F)c(F)c5)c(F)c4)cc3)c(F)c2)CC1
• InChI: InChI=1S/C37H33F9O/c1-2-3-4-5-22-6-8-24(9-7-22)27-20-33(40)35(34(41)21-27)37(45,46)47-28-14-10-23(11-15-28)25-12-16-29(31(38)18-25)26-13-17-30(32(39)19-26)36(42,43)44/h10-22,24H,2-9H2,1H3
• InChIKey: RLTPCWXBTHDNQV-UHFFFAOYSA-N
• XLogP: 12.58
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.65
LogP ≤ 5	12.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[difluoro-[4-[3-fluoro-4-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]phenoxy]methyl]-1,3-difluoro-5-(4-pentylcyclohexyl)benzene?

The IUPAC name of 2-[difluoro-[4-[3-fluoro-4-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]phenoxy]methyl]-1,3-difluoro-5-(4-pentylcyclohexyl)benzene (CID 59328778) is 2-[difluoro-[4-[3-fluoro-4-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]phenoxy]methyl]-1,3-difluoro-5-(4-pentylcyclohexyl)benzene.

What is the SMILES notation for 2-[difluoro-[4-[3-fluoro-4-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]phenoxy]methyl]-1,3-difluoro-5-(4-pentylcyclohexyl)benzene?

The canonical SMILES for 2-[difluoro-[4-[3-fluoro-4-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]phenoxy]methyl]-1,3-difluoro-5-(4-pentylcyclohexyl)benzene is CCCCCC1CCC(c2cc(F)c(C(F)(F)Oc3ccc(-c4ccc(-c5ccc(C(F)(F)F)c(F)c5)c(F)c4)cc3)c(F)c2)CC1.

What is the InChIKey of 2-[difluoro-[4-[3-fluoro-4-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]phenoxy]methyl]-1,3-difluoro-5-(4-pentylcyclohexyl)benzene?

The InChIKey is RLTPCWXBTHDNQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H33F9O/c1-2-3-4-5-22-6-8-24(9-7-22)27-20-33(40)35(34(41)21-27)37(45,46)47-28-14-10-23(11-15-28)25-12-16-29(31(38)18-25)26-13-17-30(32(39)19-26)36(42,43)44/h10-22,24H,2-9H2,1H3.

What are the key properties of 2-[difluoro-[4-[3-fluoro-4-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]phenoxy]methyl]-1,3-difluoro-5-(4-pentylcyclohexyl)benzene?

2-[difluoro-[4-[3-fluoro-4-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]phenoxy]methyl]-1,3-difluoro-5-(4-pentylcyclohexyl)benzene has a molecular weight of 664.65 g/mol, XLogP of 12.58, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[difluoro-[4-[3-fluoro-4-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]phenoxy]methyl]-1,3-difluoro-5-(4-pentylcyclohexyl)benzene is sourced from PubChem (CID 59328778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).