2-[4-[2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3,5-difluorophenyl]ethyl]phenyl]-6-ethoxy-3-fluoro-1-benzothiophene

C31H20F8OS — CID 134408681

IUPAC2-[4-[2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3,5-difluorophenyl]ethyl]phenyl]-6-ethoxy-3-fluoro-1-benzothiophene
SMILESCCOc1ccc2c(F)c(-c3ccc(CCc4cc(F)c(-c5cc(F)c(C(F)(F)F)c(F)c5)c(F)c4)cc3)sc2c1
InChIInChI=1S/C31H20F8OS/c1-2-40-20-9-10-21-26(15-20)41-30(29(21)36)18-7-5-16(6-8-18)3-4-17-11-22(32)27(23(33)12-17)19-13-24(34)28(25(35)14-19)31(37,38)39/h5-15H,2-4H2,1H3
InChIKeyKXMDVKNMWZFSNX-UHFFFAOYSA-N
MW592.55 g/mol
LogP10.13
Rot. Bonds7

About 2-[4-[2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3,5-difluorophenyl]ethyl]phenyl]-6-ethoxy-3-fluoro-1-benzothiophene

2-[4-[2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3,5-difluorophenyl]ethyl]phenyl]-6-ethoxy-3-fluoro-1-benzothiophene (PubChem CID 134408681) has the molecular formula C31H20F8OS and a molecular weight of 592.55 g/mol. Its IUPAC name is 2-[4-[2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3,5-difluorophenyl]ethyl]phenyl]-6-ethoxy-3-fluoro-1-benzothiophene.

Molecular Properties

Compound Name2-[4-[2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3,5-difluorophenyl]ethyl]phenyl]-6-ethoxy-3-fluoro-1-benzothiophene
PubChem CID134408681
Molecular FormulaC31H20F8OS
Molecular Weight592.55 g/mol
Exact Mass592.11
IUPAC Name2-[4-[2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3,5-difluorophenyl]ethyl]phenyl]-6-ethoxy-3-fluoro-1-benzothiophene
SMILESCCOc1ccc2c(F)c(-c3ccc(CCc4cc(F)c(-c5cc(F)c(C(F)(F)F)c(F)c5)c(F)c4)cc3)sc2c1
InChIInChI=1S/C31H20F8OS/c1-2-40-20-9-10-21-26(15-20)41-30(29(21)36)18-7-5-16(6-8-18)3-4-17-11-22(32)27(23(33)12-17)19-13-24(34)28(25(35)14-19)31(37,38)39/h5-15H,2-4H2,1H3
InChIKeyKXMDVKNMWZFSNX-UHFFFAOYSA-N
XLogP10.13
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.55
LogP ≤ 510.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-[4-[2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3,5-difluorophenyl]ethyl]phenyl]-6-ethoxy-3-fluoro-1-benzothiophene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-6-ethoxy-3-fluoro-1-benzothiophene
CID 134408722
2-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-6-(4-ethoxy-2-fluorophenyl)-1-fluoronaphthalene
CID 139873269
6-(4-ethoxy-2,6-difluorophenyl)-1-fluoro-2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]naphthalene
CID 139875560
6-(2,6-difluoro-4-propylphenyl)-2-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-1-fluoronaphthalene
CID 139872854
2-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-6-[2-(4-ethoxy-2,6-difluorophenyl)ethyl]-1-fluoronaphthalene
CID 139874977
6-(4-ethoxyphenyl)-1-fluoro-2-[2-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalene
CID 139875219
6-(4-ethoxyphenyl)-1-fluoro-2-[2-[4-(trifluoromethyl)phenyl]ethyl]naphthalene
CID 139875416
4-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-3,5-difluoro-2-(4-propylphenyl)phenol
CID 173305642
6-[2,6-difluoro-4-(2-methoxyethyl)phenyl]-1-fluoro-2-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalene
CID 139875685
2-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-6-[2-(4-ethoxy-2-fluorophenyl)ethyl]-1-fluoronaphthalene
CID 139871918
2-[2-(4-chloro-3,5-difluorophenyl)ethyl]-6-(4-ethoxy-2,6-difluorophenyl)-1-fluoronaphthalene
CID 139874921
6-[4-(4-ethoxy-2,6-difluorophenyl)-2-fluorophenyl]-1-fluoro-2-(trifluoromethyl)naphthalene
CID 139855989

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3,5-difluorophenyl]ethyl]phenyl]-6-ethoxy-3-fluoro-1-benzothiophene?
The IUPAC name of 2-[4-[2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3,5-difluorophenyl]ethyl]phenyl]-6-ethoxy-3-fluoro-1-benzothiophene (CID 134408681) is 2-[4-[2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3,5-difluorophenyl]ethyl]phenyl]-6-ethoxy-3-fluoro-1-benzothiophene.
What is the SMILES notation for 2-[4-[2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3,5-difluorophenyl]ethyl]phenyl]-6-ethoxy-3-fluoro-1-benzothiophene?
The canonical SMILES for 2-[4-[2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3,5-difluorophenyl]ethyl]phenyl]-6-ethoxy-3-fluoro-1-benzothiophene is CCOc1ccc2c(F)c(-c3ccc(CCc4cc(F)c(-c5cc(F)c(C(F)(F)F)c(F)c5)c(F)c4)cc3)sc2c1.
What is the InChIKey of 2-[4-[2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3,5-difluorophenyl]ethyl]phenyl]-6-ethoxy-3-fluoro-1-benzothiophene?
The InChIKey is KXMDVKNMWZFSNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H20F8OS/c1-2-40-20-9-10-21-26(15-20)41-30(29(21)36)18-7-5-16(6-8-18)3-4-17-11-22(32)27(23(33)12-17)19-13-24(34)28(25(35)14-19)31(37,38)39/h5-15H,2-4H2,1H3.
What are the key properties of 2-[4-[2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3,5-difluorophenyl]ethyl]phenyl]-6-ethoxy-3-fluoro-1-benzothiophene?
2-[4-[2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3,5-difluorophenyl]ethyl]phenyl]-6-ethoxy-3-fluoro-1-benzothiophene has a molecular weight of 592.55 g/mol, XLogP of 10.13, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3,5-difluorophenyl]ethyl]phenyl]-6-ethoxy-3-fluoro-1-benzothiophene is sourced from PubChem (CID 134408681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).