5-[4-[[4-(1,2-difluoropent-1-enyl)phenyl]-difluoromethoxy]phenyl]-1,3-difluoro-2-(trifluoromethoxy)benzene

C25H17F9O2 — CID 123528854

IUPAC5-[4-[[4-(1,2-difluoropent-1-enyl)phenyl]-difluoromethoxy]phenyl]-1,3-difluoro-2-(trifluoromethoxy)benzene
SMILESCCCC(F)=C(F)c1ccc(C(F)(F)Oc2ccc(-c3cc(F)c(OC(F)(F)F)c(F)c3)cc2)cc1
InChIInChI=1S/C25H17F9O2/c1-2-3-19(26)22(29)15-4-8-17(9-5-15)24(30,31)35-18-10-6-14(7-11-18)16-12-20(27)23(21(28)13-16)36-25(32,33)34/h4-13H,2-3H2,1H3
InChIKeyBYWXHEZDZCIECP-UHFFFAOYSA-N
MW520.39 g/mol
LogP9.07
Rot. Bonds8

About 5-[4-[[4-(1,2-difluoropent-1-enyl)phenyl]-difluoromethoxy]phenyl]-1,3-difluoro-2-(trifluoromethoxy)benzene

5-[4-[[4-(1,2-difluoropent-1-enyl)phenyl]-difluoromethoxy]phenyl]-1,3-difluoro-2-(trifluoromethoxy)benzene (PubChem CID 123528854) has the molecular formula C25H17F9O2 and a molecular weight of 520.39 g/mol. Its IUPAC name is 5-[4-[[4-(1,2-difluoropent-1-enyl)phenyl]-difluoromethoxy]phenyl]-1,3-difluoro-2-(trifluoromethoxy)benzene.

Molecular Properties

Compound Name5-[4-[[4-(1,2-difluoropent-1-enyl)phenyl]-difluoromethoxy]phenyl]-1,3-difluoro-2-(trifluoromethoxy)benzene
PubChem CID123528854
Molecular FormulaC25H17F9O2
Molecular Weight520.39 g/mol
Exact Mass520.11
IUPAC Name5-[4-[[4-(1,2-difluoropent-1-enyl)phenyl]-difluoromethoxy]phenyl]-1,3-difluoro-2-(trifluoromethoxy)benzene
SMILESCCCC(F)=C(F)c1ccc(C(F)(F)Oc2ccc(-c3cc(F)c(OC(F)(F)F)c(F)c3)cc2)cc1
InChIInChI=1S/C25H17F9O2/c1-2-3-19(26)22(29)15-4-8-17(9-5-15)24(30,31)35-18-10-6-14(7-11-18)16-12-20(27)23(21(28)13-16)36-25(32,33)34/h4-13H,2-3H2,1H3
InChIKeyBYWXHEZDZCIECP-UHFFFAOYSA-N
XLogP9.07
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.39
LogP ≤ 59.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[[4-(1,2-difluoropent-1-enyl)phenyl]-difluoromethoxy]phenyl]-1,3-difluoro-2-(trifluoromethoxy)benzene?
The IUPAC name of 5-[4-[[4-(1,2-difluoropent-1-enyl)phenyl]-difluoromethoxy]phenyl]-1,3-difluoro-2-(trifluoromethoxy)benzene (CID 123528854) is 5-[4-[[4-(1,2-difluoropent-1-enyl)phenyl]-difluoromethoxy]phenyl]-1,3-difluoro-2-(trifluoromethoxy)benzene.
What is the SMILES notation for 5-[4-[[4-(1,2-difluoropent-1-enyl)phenyl]-difluoromethoxy]phenyl]-1,3-difluoro-2-(trifluoromethoxy)benzene?
The canonical SMILES for 5-[4-[[4-(1,2-difluoropent-1-enyl)phenyl]-difluoromethoxy]phenyl]-1,3-difluoro-2-(trifluoromethoxy)benzene is CCCC(F)=C(F)c1ccc(C(F)(F)Oc2ccc(-c3cc(F)c(OC(F)(F)F)c(F)c3)cc2)cc1.
What is the InChIKey of 5-[4-[[4-(1,2-difluoropent-1-enyl)phenyl]-difluoromethoxy]phenyl]-1,3-difluoro-2-(trifluoromethoxy)benzene?
The InChIKey is BYWXHEZDZCIECP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F9O2/c1-2-3-19(26)22(29)15-4-8-17(9-5-15)24(30,31)35-18-10-6-14(7-11-18)16-12-20(27)23(21(28)13-16)36-25(32,33)34/h4-13H,2-3H2,1H3.
What are the key properties of 5-[4-[[4-(1,2-difluoropent-1-enyl)phenyl]-difluoromethoxy]phenyl]-1,3-difluoro-2-(trifluoromethoxy)benzene?
5-[4-[[4-(1,2-difluoropent-1-enyl)phenyl]-difluoromethoxy]phenyl]-1,3-difluoro-2-(trifluoromethoxy)benzene has a molecular weight of 520.39 g/mol, XLogP of 9.07, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[4-(1,2-difluoropent-1-enyl)phenyl]-difluoromethoxy]phenyl]-1,3-difluoro-2-(trifluoromethoxy)benzene is sourced from PubChem (CID 123528854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).