2-[[4-(3,4-difluorophenyl)-3,5-difluorophenoxy]-difluoromethyl]-1,3-difluoro-5-(2-fluoro-4-propylphenyl)benzene

C28H17F9O — CID 153438755

IUPAC2-[[4-(3,4-difluorophenyl)-3,5-difluorophenoxy]-difluoromethyl]-1,3-difluoro-5-(2-fluoro-4-propylphenyl)benzene
SMILESCCCc1ccc(-c2cc(F)c(C(F)(F)Oc3cc(F)c(-c4ccc(F)c(F)c4)c(F)c3)c(F)c2)c(F)c1
InChIInChI=1S/C28H17F9O/c1-2-3-14-4-6-18(20(30)8-14)16-10-24(34)27(25(35)11-16)28(36,37)38-17-12-22(32)26(23(33)13-17)15-5-7-19(29)21(31)9-15/h4-13H,2-3H2,1H3
InChIKeyWSBIBHMCWXKPJJ-UHFFFAOYSA-N
MW540.43 g/mol
LogP9.08
Rot. Bonds7

About 2-[[4-(3,4-difluorophenyl)-3,5-difluorophenoxy]-difluoromethyl]-1,3-difluoro-5-(2-fluoro-4-propylphenyl)benzene

2-[[4-(3,4-difluorophenyl)-3,5-difluorophenoxy]-difluoromethyl]-1,3-difluoro-5-(2-fluoro-4-propylphenyl)benzene (PubChem CID 153438755) has the molecular formula C28H17F9O and a molecular weight of 540.43 g/mol. Its IUPAC name is 2-[[4-(3,4-difluorophenyl)-3,5-difluorophenoxy]-difluoromethyl]-1,3-difluoro-5-(2-fluoro-4-propylphenyl)benzene.

Molecular Properties

Compound Name2-[[4-(3,4-difluorophenyl)-3,5-difluorophenoxy]-difluoromethyl]-1,3-difluoro-5-(2-fluoro-4-propylphenyl)benzene
PubChem CID153438755
Molecular FormulaC28H17F9O
Molecular Weight540.43 g/mol
Exact Mass540.11
IUPAC Name2-[[4-(3,4-difluorophenyl)-3,5-difluorophenoxy]-difluoromethyl]-1,3-difluoro-5-(2-fluoro-4-propylphenyl)benzene
SMILESCCCc1ccc(-c2cc(F)c(C(F)(F)Oc3cc(F)c(-c4ccc(F)c(F)c4)c(F)c3)c(F)c2)c(F)c1
InChIInChI=1S/C28H17F9O/c1-2-3-14-4-6-18(20(30)8-14)16-10-24(34)27(25(35)11-16)28(36,37)38-17-12-22(32)26(23(33)13-17)15-5-7-19(29)21(31)9-15/h4-13H,2-3H2,1H3
InChIKeyWSBIBHMCWXKPJJ-UHFFFAOYSA-N
XLogP9.08
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.43
LogP ≤ 59.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-[[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenoxy]-difluoromethyl]-1,3-difluoro-5-(2-fluoro-4-propylphenyl)benzene
CID 58471577
5-(4-butyl-2-fluorophenyl)-2-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenyl]-1,3-difluorobenzene;5-(4-butyl-2-fluorophenyl)-2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-1,3-difluorobenzene;2-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenyl]-1,3-difluoro-5-(2-fluoro-4-hexylphenyl)benzene;2-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenyl]-1,3-difluoro-5-(2-fluoro-4-pentylphenyl)benzene;2-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenyl]-1,3-difluoro-5-(2-fluoro-4-propylphenyl)benzene;2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-1,3-difluoro-5-(2-fluoro-4-pentylphenyl)benzene
CID 159900691
2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[2-fluoro-4-(4-propylphenyl)phenyl]benzene;1,2,3-trifluoro-5-[2-fluoro-4-(4-propylphenyl)phenyl]benzene;1,2,3-trifluoro-5-[2-fluoro-4-[4-(4-propylphenyl)phenyl]phenyl]benzene
CID 159111708
2-[4-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]-3,5-difluorophenyl]-1,3-difluoro-5-(2-fluoro-4-pentylphenyl)benzene
CID 59329628
2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-1,3-difluoro-5-[4-(2-fluoro-4-pentylphenyl)phenyl]benzene
CID 59328398
5-[4-(4-butylphenyl)-2-fluorophenyl]-2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-1,3-difluorobenzene
CID 59329007
2-(4-chlorophenyl)-5-[[2,6-difluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]-difluoromethoxy]-1,3-difluorobenzene
CID 59328379
2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[2-fluoro-4-[2-fluoro-4-(2-fluoro-4-pentylphenyl)phenyl]phenyl]benzene
CID 59329528
2-[[3,5-difluoro-4-(4-fluorophenyl)phenoxy]-difluoromethyl]-1,3-difluoro-5-[2-fluoro-4-(4-pentylphenyl)phenyl]benzene
CID 59329168
2-[difluoro-(4-methylphenoxy)methyl]-1,3-difluoro-5-[2-fluoro-4-(4-propylphenyl)phenyl]benzene
CID 134236074
2-[4-[(3,4-difluorophenoxy)-difluoromethyl]-3-fluorophenyl]-1,3-difluoro-5-[2-fluoro-4-(2-fluoro-4-pentylphenyl)phenyl]benzene
CID 59328015
2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[4-[4-(2-fluoro-4-pentylphenyl)phenyl]phenyl]benzene
CID 59328163

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3,4-difluorophenyl)-3,5-difluorophenoxy]-difluoromethyl]-1,3-difluoro-5-(2-fluoro-4-propylphenyl)benzene?
The IUPAC name of 2-[[4-(3,4-difluorophenyl)-3,5-difluorophenoxy]-difluoromethyl]-1,3-difluoro-5-(2-fluoro-4-propylphenyl)benzene (CID 153438755) is 2-[[4-(3,4-difluorophenyl)-3,5-difluorophenoxy]-difluoromethyl]-1,3-difluoro-5-(2-fluoro-4-propylphenyl)benzene.
What is the SMILES notation for 2-[[4-(3,4-difluorophenyl)-3,5-difluorophenoxy]-difluoromethyl]-1,3-difluoro-5-(2-fluoro-4-propylphenyl)benzene?
The canonical SMILES for 2-[[4-(3,4-difluorophenyl)-3,5-difluorophenoxy]-difluoromethyl]-1,3-difluoro-5-(2-fluoro-4-propylphenyl)benzene is CCCc1ccc(-c2cc(F)c(C(F)(F)Oc3cc(F)c(-c4ccc(F)c(F)c4)c(F)c3)c(F)c2)c(F)c1.
What is the InChIKey of 2-[[4-(3,4-difluorophenyl)-3,5-difluorophenoxy]-difluoromethyl]-1,3-difluoro-5-(2-fluoro-4-propylphenyl)benzene?
The InChIKey is WSBIBHMCWXKPJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H17F9O/c1-2-3-14-4-6-18(20(30)8-14)16-10-24(34)27(25(35)11-16)28(36,37)38-17-12-22(32)26(23(33)13-17)15-5-7-19(29)21(31)9-15/h4-13H,2-3H2,1H3.
What are the key properties of 2-[[4-(3,4-difluorophenyl)-3,5-difluorophenoxy]-difluoromethyl]-1,3-difluoro-5-(2-fluoro-4-propylphenyl)benzene?
2-[[4-(3,4-difluorophenyl)-3,5-difluorophenoxy]-difluoromethyl]-1,3-difluoro-5-(2-fluoro-4-propylphenyl)benzene has a molecular weight of 540.43 g/mol, XLogP of 9.08, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3,4-difluorophenyl)-3,5-difluorophenoxy]-difluoromethyl]-1,3-difluoro-5-(2-fluoro-4-propylphenyl)benzene is sourced from PubChem (CID 153438755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).