1-chloro-5-[4-(4,4-difluorobut-3-enyl)-2,6-difluorophenyl]-2-[[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3-fluorophenoxy]-difluoromethyl]-3-fluorobenzene

C30H14ClF13O2 — CID 87528002

About 1-chloro-5-[4-(4,4-difluorobut-3-enyl)-2,6-difluorophenyl]-2-[[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3-fluorophenoxy]-difluoromethyl]-3-fluorobenzene

1-chloro-5-[4-(4,4-difluorobut-3-enyl)-2,6-difluorophenyl]-2-[[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3-fluorophenoxy]-difluoromethyl]-3-fluorobenzene (PubChem CID 87528002) has the molecular formula C30H14ClF13O2 and a molecular weight of 688.87 g/mol. Its IUPAC name is 1-chloro-5-[4-(4,4-difluorobut-3-enyl)-2,6-difluorophenyl]-2-[[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3-fluorophenoxy]-difluoromethyl]-3-fluorobenzene.

Molecular Properties

• Compound Name: 1-chloro-5-[4-(4,4-difluorobut-3-enyl)-2,6-difluorophenyl]-2-[[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3-fluorophenoxy]-difluoromethyl]-3-fluorobenzene
• PubChem CID: 87528002
• Molecular Formula: C30H14ClF13O2
• Molecular Weight: 688.87 g/mol
• Exact Mass: 688.05
• IUPAC Name: 1-chloro-5-[4-(4,4-difluorobut-3-enyl)-2,6-difluorophenyl]-2-[[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3-fluorophenoxy]-difluoromethyl]-3-fluorobenzene
• SMILES: FC(F)=CCCc1cc(F)c(-c2cc(F)c(C(F)(F)Oc3ccc(-c4cc(F)c(OC(F)(F)F)c(F)c4)c(F)c3)c(Cl)c2)c(F)c1
• InChI: InChI=1S/C30H14ClF13O2/c31-18-8-15(26-20(33)6-13(7-21(26)34)2-1-3-25(38)39)11-22(35)27(18)29(40,41)45-16-4-5-17(19(32)12-16)14-9-23(36)28(24(37)10-14)46-30(42,43)44/h3-12H,1-2H2
• InChIKey: DCVSKBGTZOHVSM-UHFFFAOYSA-N
• XLogP: 11.25
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.87
LogP ≤ 5	11.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 1-chloro-5-[4-(4,4-difluorobut-3-enyl)-2,6-difluorophenyl]-2-[[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3-fluorophenoxy]-difluoromethyl]-3-fluorobenzene?

The IUPAC name of 1-chloro-5-[4-(4,4-difluorobut-3-enyl)-2,6-difluorophenyl]-2-[[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3-fluorophenoxy]-difluoromethyl]-3-fluorobenzene (CID 87528002) is 1-chloro-5-[4-(4,4-difluorobut-3-enyl)-2,6-difluorophenyl]-2-[[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3-fluorophenoxy]-difluoromethyl]-3-fluorobenzene.

What is the SMILES notation for 1-chloro-5-[4-(4,4-difluorobut-3-enyl)-2,6-difluorophenyl]-2-[[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3-fluorophenoxy]-difluoromethyl]-3-fluorobenzene?

The canonical SMILES for 1-chloro-5-[4-(4,4-difluorobut-3-enyl)-2,6-difluorophenyl]-2-[[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3-fluorophenoxy]-difluoromethyl]-3-fluorobenzene is FC(F)=CCCc1cc(F)c(-c2cc(F)c(C(F)(F)Oc3ccc(-c4cc(F)c(OC(F)(F)F)c(F)c4)c(F)c3)c(Cl)c2)c(F)c1.

What is the InChIKey of 1-chloro-5-[4-(4,4-difluorobut-3-enyl)-2,6-difluorophenyl]-2-[[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3-fluorophenoxy]-difluoromethyl]-3-fluorobenzene?

The InChIKey is DCVSKBGTZOHVSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H14ClF13O2/c31-18-8-15(26-20(33)6-13(7-21(26)34)2-1-3-25(38)39)11-22(35)27(18)29(40,41)45-16-4-5-17(19(32)12-16)14-9-23(36)28(24(37)10-14)46-30(42,43)44/h3-12H,1-2H2.

What are the key properties of 1-chloro-5-[4-(4,4-difluorobut-3-enyl)-2,6-difluorophenyl]-2-[[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3-fluorophenoxy]-difluoromethyl]-3-fluorobenzene?

1-chloro-5-[4-(4,4-difluorobut-3-enyl)-2,6-difluorophenyl]-2-[[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3-fluorophenoxy]-difluoromethyl]-3-fluorobenzene has a molecular weight of 688.87 g/mol, XLogP of 11.25, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-chloro-5-[4-(4,4-difluorobut-3-enyl)-2,6-difluorophenyl]-2-[[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3-fluorophenoxy]-difluoromethyl]-3-fluorobenzene is sourced from PubChem (CID 87528002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).