3-[(1R)-1-phenylethyl]-2-[4-(trifluoromethyl)phenyl]-1-benzothiophene

C23H17F3S — CID 102576238

IUPAC3-[(1R)-1-phenylethyl]-2-[4-(trifluoromethyl)phenyl]-1-benzothiophene
SMILESC[C@H](c1ccccc1)c1c(-c2ccc(C(F)(F)F)cc2)sc2ccccc12
InChIInChI=1S/C23H17F3S/c1-15(16-7-3-2-4-8-16)21-19-9-5-6-10-20(19)27-22(21)17-11-13-18(14-12-17)23(24,25)26/h2-15H,1H3/t15-/m1/s1
InChIKeyXQRYVSHKMATIPF-OAHLLOKOSA-N
MW382.45 g/mol
LogP7.74
Rot. Bonds3

About 3-[(1R)-1-phenylethyl]-2-[4-(trifluoromethyl)phenyl]-1-benzothiophene

3-[(1R)-1-phenylethyl]-2-[4-(trifluoromethyl)phenyl]-1-benzothiophene (PubChem CID 102576238) has the molecular formula C23H17F3S and a molecular weight of 382.45 g/mol. Its IUPAC name is 3-[(1R)-1-phenylethyl]-2-[4-(trifluoromethyl)phenyl]-1-benzothiophene.

Molecular Properties

Compound Name3-[(1R)-1-phenylethyl]-2-[4-(trifluoromethyl)phenyl]-1-benzothiophene
PubChem CID102576238
Molecular FormulaC23H17F3S
Molecular Weight382.45 g/mol
Exact Mass382.10
IUPAC Name3-[(1R)-1-phenylethyl]-2-[4-(trifluoromethyl)phenyl]-1-benzothiophene
SMILESC[C@H](c1ccccc1)c1c(-c2ccc(C(F)(F)F)cc2)sc2ccccc12
InChIInChI=1S/C23H17F3S/c1-15(16-7-3-2-4-8-16)21-19-9-5-6-10-20(19)27-22(21)17-11-13-18(14-12-17)23(24,25)26/h2-15H,1H3/t15-/m1/s1
InChIKeyXQRYVSHKMATIPF-OAHLLOKOSA-N
XLogP7.74
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.45
LogP ≤ 57.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-phenyl-3-[(1S)-1-phenylethyl]-1-benzothiophene
CID 134837415
3-(4-propan-2-ylphenoxy)-2-[4-(trifluoromethyl)phenyl]-1-benzothiophene
CID 167478341
1-[4-(trifluoromethyl)phenyl]dibenzothiophene
CID 158974890
2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazin-4-one
CID 58610099
2-[4-[3-[4-[4-(trifluoromethyl)phenyl]phenyl]phenyl]phenyl]dibenzothiophene
CID 171056615
1,2,3,4,5-pentamethyl-6-[1-[4-(trifluoromethyl)phenyl]ethyl]benzene
CID 132573650
[2-(4-methylphenyl)-1-benzothiophen-3-yl]-tri(propan-2-yl)silane
CID 101433462
1-(1-phenylethyl)dibenzothiophene
CID 150655649
1-methyl-4-(trifluoromethyl)benzene;toluene
CID 159876070
2,2-dimethyl-4-oxo-4-[3-[1-[4-(trifluoromethyl)phenyl]ethoxy]-1-benzothiophen-2-yl]butanoic acid
CID 58370281
ethyl 2-hydroxy-2-(2-phenyl-1-benzothiophen-3-yl)acetate
CID 70813709
14,21-bis[4-(trifluoromethyl)phenyl]-6,8-dithiapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(21),2,4,9,11,13,15,17,19-nonaen-7-one
CID 102097400

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-phenylethyl]-2-[4-(trifluoromethyl)phenyl]-1-benzothiophene?
The IUPAC name of 3-[(1R)-1-phenylethyl]-2-[4-(trifluoromethyl)phenyl]-1-benzothiophene (CID 102576238) is 3-[(1R)-1-phenylethyl]-2-[4-(trifluoromethyl)phenyl]-1-benzothiophene.
What is the SMILES notation for 3-[(1R)-1-phenylethyl]-2-[4-(trifluoromethyl)phenyl]-1-benzothiophene?
The canonical SMILES for 3-[(1R)-1-phenylethyl]-2-[4-(trifluoromethyl)phenyl]-1-benzothiophene is C[C@H](c1ccccc1)c1c(-c2ccc(C(F)(F)F)cc2)sc2ccccc12.
What is the InChIKey of 3-[(1R)-1-phenylethyl]-2-[4-(trifluoromethyl)phenyl]-1-benzothiophene?
The InChIKey is XQRYVSHKMATIPF-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H17F3S/c1-15(16-7-3-2-4-8-16)21-19-9-5-6-10-20(19)27-22(21)17-11-13-18(14-12-17)23(24,25)26/h2-15H,1H3/t15-/m1/s1.
What are the key properties of 3-[(1R)-1-phenylethyl]-2-[4-(trifluoromethyl)phenyl]-1-benzothiophene?
3-[(1R)-1-phenylethyl]-2-[4-(trifluoromethyl)phenyl]-1-benzothiophene has a molecular weight of 382.45 g/mol, XLogP of 7.74, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1-phenylethyl]-2-[4-(trifluoromethyl)phenyl]-1-benzothiophene is sourced from PubChem (CID 102576238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).