3-(4-propan-2-ylphenoxy)-2-[4-(trifluoromethyl)phenyl]-1-benzothiophene

C24H19F3OS — CID 167478341

IUPAC3-(4-propan-2-ylphenoxy)-2-[4-(trifluoromethyl)phenyl]-1-benzothiophene
SMILESCC(C)c1ccc(Oc2c(-c3ccc(C(F)(F)F)cc3)sc3ccccc23)cc1
InChIInChI=1S/C24H19F3OS/c1-15(2)16-9-13-19(14-10-16)28-22-20-5-3-4-6-21(20)29-23(22)17-7-11-18(12-8-17)24(25,26)27/h3-15H,1-2H3
InChIKeyFTQVDYAVHJTWSJ-UHFFFAOYSA-N
MW412.48 g/mol
LogP8.50
Rot. Bonds4

About 3-(4-propan-2-ylphenoxy)-2-[4-(trifluoromethyl)phenyl]-1-benzothiophene

3-(4-propan-2-ylphenoxy)-2-[4-(trifluoromethyl)phenyl]-1-benzothiophene (PubChem CID 167478341) has the molecular formula C24H19F3OS and a molecular weight of 412.48 g/mol. Its IUPAC name is 3-(4-propan-2-ylphenoxy)-2-[4-(trifluoromethyl)phenyl]-1-benzothiophene.

Molecular Properties

Compound Name3-(4-propan-2-ylphenoxy)-2-[4-(trifluoromethyl)phenyl]-1-benzothiophene
PubChem CID167478341
Molecular FormulaC24H19F3OS
Molecular Weight412.48 g/mol
Exact Mass412.11
IUPAC Name3-(4-propan-2-ylphenoxy)-2-[4-(trifluoromethyl)phenyl]-1-benzothiophene
SMILESCC(C)c1ccc(Oc2c(-c3ccc(C(F)(F)F)cc3)sc3ccccc23)cc1
InChIInChI=1S/C24H19F3OS/c1-15(2)16-9-13-19(14-10-16)28-22-20-5-3-4-6-21(20)29-23(22)17-7-11-18(12-8-17)24(25,26)27/h3-15H,1-2H3
InChIKeyFTQVDYAVHJTWSJ-UHFFFAOYSA-N
XLogP8.50
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.48
LogP ≤ 58.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(1R)-1-phenylethyl]-2-[4-(trifluoromethyl)phenyl]-1-benzothiophene
CID 102576238
3-[4-(trifluoromethyl)phenoxy]-1-benzothiophene
CID 177468045
(E)-3-[4-[[6-hydroxy-2-[4-(trifluoromethyl)phenyl]-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid
CID 78322700
2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazin-4-one
CID 58610099
1-(1,1,1,3,3,3-hexafluoropropan-2-yl)-4-[4-(trifluoromethyl)phenoxy]benzene
CID 151658047
2-(4-methoxyphenyl)-3-(trifluoromethylsulfanyl)-1-benzothiophene
CID 154716120
2-propan-2-ylpyridine;1-propan-2-yl-4-(trifluoromethyl)benzene
CID 162046659
9-(4-methoxyphenyl)-10-[4-(trifluoromethyl)phenyl]anthracene
CID 122370617
1-[4-(trifluoromethyl)phenyl]dibenzothiophene
CID 158974890
2,2-dimethyl-4-oxo-4-[3-[1-[4-(trifluoromethyl)phenyl]ethoxy]-1-benzothiophen-2-yl]butanoic acid
CID 58370281
1-iodo-4-propan-2-ylbenzene;trifluoromethylbenzene
CID 174465530
2-[4-[3-[4-[4-(trifluoromethyl)phenyl]phenyl]phenyl]phenyl]dibenzothiophene
CID 171056615

Frequently Asked Questions

What is the IUPAC name of 3-(4-propan-2-ylphenoxy)-2-[4-(trifluoromethyl)phenyl]-1-benzothiophene?
The IUPAC name of 3-(4-propan-2-ylphenoxy)-2-[4-(trifluoromethyl)phenyl]-1-benzothiophene (CID 167478341) is 3-(4-propan-2-ylphenoxy)-2-[4-(trifluoromethyl)phenyl]-1-benzothiophene.
What is the SMILES notation for 3-(4-propan-2-ylphenoxy)-2-[4-(trifluoromethyl)phenyl]-1-benzothiophene?
The canonical SMILES for 3-(4-propan-2-ylphenoxy)-2-[4-(trifluoromethyl)phenyl]-1-benzothiophene is CC(C)c1ccc(Oc2c(-c3ccc(C(F)(F)F)cc3)sc3ccccc23)cc1.
What is the InChIKey of 3-(4-propan-2-ylphenoxy)-2-[4-(trifluoromethyl)phenyl]-1-benzothiophene?
The InChIKey is FTQVDYAVHJTWSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3OS/c1-15(2)16-9-13-19(14-10-16)28-22-20-5-3-4-6-21(20)29-23(22)17-7-11-18(12-8-17)24(25,26)27/h3-15H,1-2H3.
What are the key properties of 3-(4-propan-2-ylphenoxy)-2-[4-(trifluoromethyl)phenyl]-1-benzothiophene?
3-(4-propan-2-ylphenoxy)-2-[4-(trifluoromethyl)phenyl]-1-benzothiophene has a molecular weight of 412.48 g/mol, XLogP of 8.50, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-propan-2-ylphenoxy)-2-[4-(trifluoromethyl)phenyl]-1-benzothiophene is sourced from PubChem (CID 167478341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).