4,5,6,7-tetrahydro-1-benzothiophen-4-yl-[4-(trifluoromethyl)phenyl]methanol

C16H15F3OS — CID 105093679

IUPAC4,5,6,7-tetrahydro-1-benzothiophen-4-yl-[4-(trifluoromethyl)phenyl]methanol
SMILESOC(c1ccc(C(F)(F)F)cc1)C1CCCc2sccc21
InChIInChI=1S/C16H15F3OS/c17-16(18,19)11-6-4-10(5-7-11)15(20)13-2-1-3-14-12(13)8-9-21-14/h4-9,13,15,20H,1-3H2
InChIKeyWWRWESVXGINCGH-UHFFFAOYSA-N
MW312.36 g/mol
LogP4.92
Rot. Bonds2

About 4,5,6,7-tetrahydro-1-benzothiophen-4-yl-[4-(trifluoromethyl)phenyl]methanol

4,5,6,7-tetrahydro-1-benzothiophen-4-yl-[4-(trifluoromethyl)phenyl]methanol (PubChem CID 105093679) has the molecular formula C16H15F3OS and a molecular weight of 312.36 g/mol. Its IUPAC name is 4,5,6,7-tetrahydro-1-benzothiophen-4-yl-[4-(trifluoromethyl)phenyl]methanol.

Molecular Properties

Compound Name4,5,6,7-tetrahydro-1-benzothiophen-4-yl-[4-(trifluoromethyl)phenyl]methanol
PubChem CID105093679
Molecular FormulaC16H15F3OS
Molecular Weight312.36 g/mol
Exact Mass312.08
IUPAC Name4,5,6,7-tetrahydro-1-benzothiophen-4-yl-[4-(trifluoromethyl)phenyl]methanol
SMILESOC(c1ccc(C(F)(F)F)cc1)C1CCCc2sccc21
InChIInChI=1S/C16H15F3OS/c17-16(18,19)11-6-4-10(5-7-11)15(20)13-2-1-3-14-12(13)8-9-21-14/h4-9,13,15,20H,1-3H2
InChIKeyWWRWESVXGINCGH-UHFFFAOYSA-N
XLogP4.92
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.36
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,5,6,7-tetrahydro-1-benzothiophen-4-yl-[4-(trifluoromethyl)phenyl]methanol?
The IUPAC name of 4,5,6,7-tetrahydro-1-benzothiophen-4-yl-[4-(trifluoromethyl)phenyl]methanol (CID 105093679) is 4,5,6,7-tetrahydro-1-benzothiophen-4-yl-[4-(trifluoromethyl)phenyl]methanol.
What is the SMILES notation for 4,5,6,7-tetrahydro-1-benzothiophen-4-yl-[4-(trifluoromethyl)phenyl]methanol?
The canonical SMILES for 4,5,6,7-tetrahydro-1-benzothiophen-4-yl-[4-(trifluoromethyl)phenyl]methanol is OC(c1ccc(C(F)(F)F)cc1)C1CCCc2sccc21.
What is the InChIKey of 4,5,6,7-tetrahydro-1-benzothiophen-4-yl-[4-(trifluoromethyl)phenyl]methanol?
The InChIKey is WWRWESVXGINCGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3OS/c17-16(18,19)11-6-4-10(5-7-11)15(20)13-2-1-3-14-12(13)8-9-21-14/h4-9,13,15,20H,1-3H2.
What are the key properties of 4,5,6,7-tetrahydro-1-benzothiophen-4-yl-[4-(trifluoromethyl)phenyl]methanol?
4,5,6,7-tetrahydro-1-benzothiophen-4-yl-[4-(trifluoromethyl)phenyl]methanol has a molecular weight of 312.36 g/mol, XLogP of 4.92, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6,7-tetrahydro-1-benzothiophen-4-yl-[4-(trifluoromethyl)phenyl]methanol is sourced from PubChem (CID 105093679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).