2-chloro-1-[difluoro-[3-fluoro-4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]phenoxy]methyl]-3-fluoro-4-propylbenzene

C28H17ClF8O — CID 118592783

About 2-chloro-1-[difluoro-[3-fluoro-4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]phenoxy]methyl]-3-fluoro-4-propylbenzene

2-chloro-1-[difluoro-[3-fluoro-4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]phenoxy]methyl]-3-fluoro-4-propylbenzene (PubChem CID 118592783) has the molecular formula C28H17ClF8O and a molecular weight of 556.88 g/mol. Its IUPAC name is 2-chloro-1-[difluoro-[3-fluoro-4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]phenoxy]methyl]-3-fluoro-4-propylbenzene.

Molecular Properties

• Compound Name: 2-chloro-1-[difluoro-[3-fluoro-4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]phenoxy]methyl]-3-fluoro-4-propylbenzene
• PubChem CID: 118592783
• Molecular Formula: C28H17ClF8O
• Molecular Weight: 556.88 g/mol
• Exact Mass: 556.08
• IUPAC Name: 2-chloro-1-[difluoro-[3-fluoro-4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]phenoxy]methyl]-3-fluoro-4-propylbenzene
• SMILES: CCCc1ccc(C(F)(F)Oc2ccc(-c3ccc(-c4cc(F)c(F)c(F)c4)c(F)c3)c(F)c2)c(Cl)c1F
• InChI: InChI=1S/C28H17ClF8O/c1-2-3-14-5-9-20(25(29)26(14)34)28(36,37)38-17-6-8-18(22(31)13-17)15-4-7-19(21(30)10-15)16-11-23(32)27(35)24(33)12-16/h4-13H,2-3H2,1H3
• InChIKey: OFVJFUVUCQUXGN-UHFFFAOYSA-N
• XLogP: 9.59
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.88
LogP ≤ 5	9.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[difluoro-[3-fluoro-4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]phenoxy]methyl]-3-fluoro-4-propylbenzene?

The IUPAC name of 2-chloro-1-[difluoro-[3-fluoro-4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]phenoxy]methyl]-3-fluoro-4-propylbenzene (CID 118592783) is 2-chloro-1-[difluoro-[3-fluoro-4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]phenoxy]methyl]-3-fluoro-4-propylbenzene.

What is the SMILES notation for 2-chloro-1-[difluoro-[3-fluoro-4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]phenoxy]methyl]-3-fluoro-4-propylbenzene?

The canonical SMILES for 2-chloro-1-[difluoro-[3-fluoro-4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]phenoxy]methyl]-3-fluoro-4-propylbenzene is CCCc1ccc(C(F)(F)Oc2ccc(-c3ccc(-c4cc(F)c(F)c(F)c4)c(F)c3)c(F)c2)c(Cl)c1F.

What is the InChIKey of 2-chloro-1-[difluoro-[3-fluoro-4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]phenoxy]methyl]-3-fluoro-4-propylbenzene?

The InChIKey is OFVJFUVUCQUXGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H17ClF8O/c1-2-3-14-5-9-20(25(29)26(14)34)28(36,37)38-17-6-8-18(22(31)13-17)15-4-7-19(21(30)10-15)16-11-23(32)27(35)24(33)12-16/h4-13H,2-3H2,1H3.

What are the key properties of 2-chloro-1-[difluoro-[3-fluoro-4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]phenoxy]methyl]-3-fluoro-4-propylbenzene?

2-chloro-1-[difluoro-[3-fluoro-4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]phenoxy]methyl]-3-fluoro-4-propylbenzene has a molecular weight of 556.88 g/mol, XLogP of 9.59, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-1-[difluoro-[3-fluoro-4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]phenoxy]methyl]-3-fluoro-4-propylbenzene is sourced from PubChem (CID 118592783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).