5-(4-butylphenyl)-1-chloro-2-[[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenyl]-difluoromethoxy]-3-fluorobenzene

C30H20ClF9O — CID 89475895

IUPAC5-(4-butylphenyl)-1-chloro-2-[[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenyl]-difluoromethoxy]-3-fluorobenzene
SMILESCCCCc1ccc(-c2cc(F)c(OC(F)(F)c3ccc(-c4cc(F)c(C(F)(F)F)c(F)c4)c(F)c3)c(Cl)c2)cc1
InChIInChI=1S/C30H20ClF9O/c1-2-3-4-16-5-7-17(8-6-16)18-11-22(31)28(26(35)12-18)41-30(39,40)20-9-10-21(23(32)15-20)19-13-24(33)27(25(34)14-19)29(36,37)38/h5-15H,2-4H2,1H3
InChIKeyUUMKMEYSRKBLEU-UHFFFAOYSA-N
MW602.92 g/mol
LogP10.72
Rot. Bonds8

About 5-(4-butylphenyl)-1-chloro-2-[[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenyl]-difluoromethoxy]-3-fluorobenzene

5-(4-butylphenyl)-1-chloro-2-[[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenyl]-difluoromethoxy]-3-fluorobenzene (PubChem CID 89475895) has the molecular formula C30H20ClF9O and a molecular weight of 602.92 g/mol. Its IUPAC name is 5-(4-butylphenyl)-1-chloro-2-[[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenyl]-difluoromethoxy]-3-fluorobenzene.

Molecular Properties

Compound Name5-(4-butylphenyl)-1-chloro-2-[[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenyl]-difluoromethoxy]-3-fluorobenzene
PubChem CID89475895
Molecular FormulaC30H20ClF9O
Molecular Weight602.92 g/mol
Exact Mass602.11
IUPAC Name5-(4-butylphenyl)-1-chloro-2-[[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenyl]-difluoromethoxy]-3-fluorobenzene
SMILESCCCCc1ccc(-c2cc(F)c(OC(F)(F)c3ccc(-c4cc(F)c(C(F)(F)F)c(F)c4)c(F)c3)c(Cl)c2)cc1
InChIInChI=1S/C30H20ClF9O/c1-2-3-4-16-5-7-17(8-6-16)18-11-22(31)28(26(35)12-18)41-30(39,40)20-9-10-21(23(32)15-20)19-13-24(33)27(25(34)14-19)29(36,37)38/h5-15H,2-4H2,1H3
InChIKeyUUMKMEYSRKBLEU-UHFFFAOYSA-N
XLogP10.72
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.92
LogP ≤ 510.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

5-(4-butylphenyl)-2-[difluoro-[4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]phenoxy]methyl]-1,3-difluorobenzene
CID 59328366
5-(4-butyl-2-fluorophenyl)-2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluorobenzene;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;1-chloro-2-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenyl]-3-fluoro-5-(4-pentylphenyl)benzene;2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-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-pentylphenyl)benzene;2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-1,3-difluoro-5-(2-fluoro-4-pentylphenyl)benzene
CID 160935986
5-[4-[4-(4-butylphenyl)phenyl]-2-fluorophenyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene
CID 59329730
5-[4-(4-butylphenyl)-2-fluorophenyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene;ethane
CID 144729739
2-chloro-5-[[2,6-difluoro-4-[2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]phenyl]-difluoromethoxy]-1,3-difluorobenzene
CID 59329393
2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluoro-5-[4-(4-pentylphenyl)phenyl]benzene
CID 59329629
5-[[4-(4-butylphenyl)-2-chloro-6-fluorophenyl]-difluoromethoxy]-1,3-difluoro-2-(3,4,5-trifluorophenyl)benzene
CID 59583236
5-[[4-(4-but-3-enylphenyl)-2-chloro-6-fluorophenoxy]-difluoromethyl]-1,3-difluoro-2-(3,4,5-trifluorophenyl)benzene;5-(4-butylphenyl)-1-chloro-2-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenyl]-3-fluorobenzene;5-(4-butylphenyl)-1-chloro-2-[[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenyl]-difluoromethoxy]-3-fluorobenzene;5-[[4-(4-butylphenyl)-2-chloro-6-fluorophenoxy]-difluoromethyl]-1,3-difluoro-2-(3,4,5-trifluorophenyl)benzene;1-chloro-2-[4-[difluoro-[3-fluoro-4-(trifluoromethyl)phenoxy]methyl]-3,5-difluorophenyl]-3-fluoro-5-(4-pentylphenyl)benzene;1-chloro-2-[[3,5-difluoro-4-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]-difluoromethoxy]-3-fluoro-5-(4-hexylphenyl)benzene;1-chloro-2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]methoxy]-5-(4-ethylphenyl)-3-fluorobenzene;1-chloro-2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]-3-fluoro-5-(4-hexylphenyl)benzene;1-chloro-2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3-fluorophenyl]-3-fluoro-5-(4-hexylphenyl)benzene;1-chloro-2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluoro-5-[4-[(3E)-octa-3,7-dienyl]phenyl]benzene;1-chloro-2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluoro-5-[4-[(E)-pent-3-enyl]phenyl]benzene
CID 157328767
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-[4-(trifluoromethoxy)phenoxy]methyl]-1,3-difluoro-5-[2-fluoro-4-(4-pentylphenyl)phenyl]benzene
CID 175685533
5-[4-[4-[4-[difluoro-(4-pentylphenyl)methoxy]phenyl]-2-fluorophenyl]-2-fluorophenyl]-1,3-difluoro-2-propylbenzene
CID 59328953

Frequently Asked Questions

What is the IUPAC name of 5-(4-butylphenyl)-1-chloro-2-[[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenyl]-difluoromethoxy]-3-fluorobenzene?
The IUPAC name of 5-(4-butylphenyl)-1-chloro-2-[[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenyl]-difluoromethoxy]-3-fluorobenzene (CID 89475895) is 5-(4-butylphenyl)-1-chloro-2-[[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenyl]-difluoromethoxy]-3-fluorobenzene.
What is the SMILES notation for 5-(4-butylphenyl)-1-chloro-2-[[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenyl]-difluoromethoxy]-3-fluorobenzene?
The canonical SMILES for 5-(4-butylphenyl)-1-chloro-2-[[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenyl]-difluoromethoxy]-3-fluorobenzene is CCCCc1ccc(-c2cc(F)c(OC(F)(F)c3ccc(-c4cc(F)c(C(F)(F)F)c(F)c4)c(F)c3)c(Cl)c2)cc1.
What is the InChIKey of 5-(4-butylphenyl)-1-chloro-2-[[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenyl]-difluoromethoxy]-3-fluorobenzene?
The InChIKey is UUMKMEYSRKBLEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20ClF9O/c1-2-3-4-16-5-7-17(8-6-16)18-11-22(31)28(26(35)12-18)41-30(39,40)20-9-10-21(23(32)15-20)19-13-24(33)27(25(34)14-19)29(36,37)38/h5-15H,2-4H2,1H3.
What are the key properties of 5-(4-butylphenyl)-1-chloro-2-[[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenyl]-difluoromethoxy]-3-fluorobenzene?
5-(4-butylphenyl)-1-chloro-2-[[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenyl]-difluoromethoxy]-3-fluorobenzene has a molecular weight of 602.92 g/mol, XLogP of 10.72, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-butylphenyl)-1-chloro-2-[[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenyl]-difluoromethoxy]-3-fluorobenzene is sourced from PubChem (CID 89475895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).