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

C19H14F6OS — CID 134408722

IUPAC2-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-6-ethoxy-3-fluoro-1-benzothiophene
SMILESCCOc1ccc2c(F)c(CCc3cc(F)c(C(F)(F)F)c(F)c3)sc2c1
InChIInChI=1S/C19H14F6OS/c1-2-26-11-4-5-12-16(9-11)27-15(18(12)22)6-3-10-7-13(20)17(14(21)8-10)19(23,24)25/h4-5,7-9H,2-3,6H2,1H3
InChIKeyZHBVGKDDQZPNHB-UHFFFAOYSA-N
MW404.38 g/mol
LogP6.52
Rot. Bonds5

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

2-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-6-ethoxy-3-fluoro-1-benzothiophene (PubChem CID 134408722) has the molecular formula C19H14F6OS and a molecular weight of 404.38 g/mol. Its IUPAC name is 2-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-6-ethoxy-3-fluoro-1-benzothiophene.

Molecular Properties

Compound Name2-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-6-ethoxy-3-fluoro-1-benzothiophene
PubChem CID134408722
Molecular FormulaC19H14F6OS
Molecular Weight404.38 g/mol
Exact Mass404.07
IUPAC Name2-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-6-ethoxy-3-fluoro-1-benzothiophene
SMILESCCOc1ccc2c(F)c(CCc3cc(F)c(C(F)(F)F)c(F)c3)sc2c1
InChIInChI=1S/C19H14F6OS/c1-2-26-11-4-5-12-16(9-11)27-15(18(12)22)6-3-10-7-13(20)17(14(21)8-10)19(23,24)25/h4-5,7-9H,2-3,6H2,1H3
InChIKeyZHBVGKDDQZPNHB-UHFFFAOYSA-N
XLogP6.52
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.38
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[4-[2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3,5-difluorophenyl]ethyl]phenyl]-6-ethoxy-3-fluoro-1-benzothiophene
CID 134408681
2-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-6-(4-ethoxy-2-fluorophenyl)-1-fluoronaphthalene
CID 139873269
2-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-6-[2-(4-ethoxy-2,6-difluorophenyl)ethyl]-1-fluoronaphthalene
CID 139874977
2-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-6-[2-(4-ethoxy-2-fluorophenyl)ethyl]-1-fluoronaphthalene
CID 139871918
2-bromo-6-ethoxy-1-benzothiophene-3-thiol
CID 131075867
2-ethoxy-3,6-difluoro-1-benzothiophene
CID 130870288
1,3-difluoro-5-[(4-methylphenoxy)methyl]-2-(trifluoromethyl)benzene
CID 143727087
2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-6-(4-ethoxy-2-fluorophenyl)-1-fluoronaphthalene
CID 139873746
2-[4-[4-[[3,5-difluoro-4-(trifluoromethyl)phenyl]methoxy]cyclohexyl]cyclohexyl]-3-fluoro-6-pentyl-1-benzothiophene
CID 134408932
2-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-1-fluoro-6-[2-(4-propylphenyl)ethyl]naphthalene
CID 139872661
5-ethoxy-3-fluoro-1-benzothiophen-2-ol
CID 130956912
6-(4-ethoxyphenyl)-1-fluoro-2-[2-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalene
CID 139875219

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-6-ethoxy-3-fluoro-1-benzothiophene?
The IUPAC name of 2-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-6-ethoxy-3-fluoro-1-benzothiophene (CID 134408722) is 2-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-6-ethoxy-3-fluoro-1-benzothiophene.
What is the SMILES notation for 2-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-6-ethoxy-3-fluoro-1-benzothiophene?
The canonical SMILES for 2-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-6-ethoxy-3-fluoro-1-benzothiophene is CCOc1ccc2c(F)c(CCc3cc(F)c(C(F)(F)F)c(F)c3)sc2c1.
What is the InChIKey of 2-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-6-ethoxy-3-fluoro-1-benzothiophene?
The InChIKey is ZHBVGKDDQZPNHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F6OS/c1-2-26-11-4-5-12-16(9-11)27-15(18(12)22)6-3-10-7-13(20)17(14(21)8-10)19(23,24)25/h4-5,7-9H,2-3,6H2,1H3.
What are the key properties of 2-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-6-ethoxy-3-fluoro-1-benzothiophene?
2-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-6-ethoxy-3-fluoro-1-benzothiophene has a molecular weight of 404.38 g/mol, XLogP of 6.52, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-6-ethoxy-3-fluoro-1-benzothiophene is sourced from PubChem (CID 134408722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).