2-[[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenoxy]methyl]-6-propyl-1-benzothiophene

C25H18F6OS — CID 134408841

IUPAC2-[[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenoxy]methyl]-6-propyl-1-benzothiophene
SMILESCCCc1ccc2cc(COc3ccc(-c4cc(F)c(C(F)(F)F)c(F)c4)c(F)c3)sc2c1
InChIInChI=1S/C25H18F6OS/c1-2-3-14-4-5-15-9-18(33-23(15)8-14)13-32-17-6-7-19(20(26)12-17)16-10-21(27)24(22(28)11-16)25(29,30)31/h4-12H,2-3,13H2,1H3
InChIKeyPIOJJNYCSCJKRQ-UHFFFAOYSA-N
MW480.47 g/mol
LogP8.54
Rot. Bonds6

About 2-[[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenoxy]methyl]-6-propyl-1-benzothiophene

2-[[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenoxy]methyl]-6-propyl-1-benzothiophene (PubChem CID 134408841) has the molecular formula C25H18F6OS and a molecular weight of 480.47 g/mol. Its IUPAC name is 2-[[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenoxy]methyl]-6-propyl-1-benzothiophene.

Molecular Properties

Compound Name2-[[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenoxy]methyl]-6-propyl-1-benzothiophene
PubChem CID134408841
Molecular FormulaC25H18F6OS
Molecular Weight480.47 g/mol
Exact Mass480.10
IUPAC Name2-[[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenoxy]methyl]-6-propyl-1-benzothiophene
SMILESCCCc1ccc2cc(COc3ccc(-c4cc(F)c(C(F)(F)F)c(F)c4)c(F)c3)sc2c1
InChIInChI=1S/C25H18F6OS/c1-2-3-14-4-5-15-9-18(33-23(15)8-14)13-32-17-6-7-19(20(26)12-17)16-10-21(27)24(22(28)11-16)25(29,30)31/h4-12H,2-3,13H2,1H3
InChIKeyPIOJJNYCSCJKRQ-UHFFFAOYSA-N
XLogP8.54
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.47
LogP ≤ 58.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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
6-ethoxy-2-[(4-propylphenoxy)methyl]-1-benzothiophene
CID 140923523
6-(4-ethoxyphenyl)-2-[(2-fluoro-4-propylphenoxy)methyl]-1-benzothiophene
CID 140923490
1,2-difluoro-4-[[2-fluoro-4-(2-fluoro-4-propylphenyl)phenyl]methoxy]benzene
CID 18513414
2-[[4-(4-butylphenyl)-2,3-difluorophenoxy]methyl]-6-ethoxy-1-benzothiophene
CID 140923488
2-[(E)-3-[3,5-difluoro-4-(trifluoromethyl)phenoxy]-3,3-difluoroprop-1-enyl]-1,3-difluoro-5-[2-fluoro-4-(4-propylphenyl)phenyl]benzene
CID 58077477
2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-6-propyl-1-benzothiophene
CID 134408697
2-[[4-(3,4-difluorophenyl)-3,5-difluorophenoxy]-difluoromethyl]-1,3-difluoro-5-(2-fluoro-4-propylphenyl)benzene
CID 153438755
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-(4-methylphenoxy)methyl]-1,3-difluoro-5-[2-fluoro-4-(4-propylphenyl)phenyl]benzene
CID 134236074
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-fluoro-4-[5-[3-fluoro-4-(4-propylphenyl)phenoxy]-3-(trifluoromethyl)pentoxy]-1-(4-propylphenyl)benzene
CID 134273664

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenoxy]methyl]-6-propyl-1-benzothiophene?
The IUPAC name of 2-[[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenoxy]methyl]-6-propyl-1-benzothiophene (CID 134408841) is 2-[[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenoxy]methyl]-6-propyl-1-benzothiophene.
What is the SMILES notation for 2-[[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenoxy]methyl]-6-propyl-1-benzothiophene?
The canonical SMILES for 2-[[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenoxy]methyl]-6-propyl-1-benzothiophene is CCCc1ccc2cc(COc3ccc(-c4cc(F)c(C(F)(F)F)c(F)c4)c(F)c3)sc2c1.
What is the InChIKey of 2-[[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenoxy]methyl]-6-propyl-1-benzothiophene?
The InChIKey is PIOJJNYCSCJKRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F6OS/c1-2-3-14-4-5-15-9-18(33-23(15)8-14)13-32-17-6-7-19(20(26)12-17)16-10-21(27)24(22(28)11-16)25(29,30)31/h4-12H,2-3,13H2,1H3.
What are the key properties of 2-[[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenoxy]methyl]-6-propyl-1-benzothiophene?
2-[[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenoxy]methyl]-6-propyl-1-benzothiophene has a molecular weight of 480.47 g/mol, XLogP of 8.54, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenoxy]methyl]-6-propyl-1-benzothiophene is sourced from PubChem (CID 134408841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).