4,5,6,7-tetrahydro-1-benzothiophen-4-yl-[4-(trifluoromethyl)-3-pyridinyl]methanol

C15H14F3NOS — CID 102710138

IUPAC4,5,6,7-tetrahydro-1-benzothiophen-4-yl-[4-(trifluoromethyl)-3-pyridinyl]methanol
SMILESOC(c1cnccc1C(F)(F)F)C1CCCc2sccc21
InChIInChI=1S/C15H14F3NOS/c16-15(17,18)12-4-6-19-8-11(12)14(20)10-2-1-3-13-9(10)5-7-21-13/h4-8,10,14,20H,1-3H2
InChIKeyCHFMAHYYBAVMRK-UHFFFAOYSA-N
MW313.34 g/mol
LogP4.32
Rot. Bonds2

About 4,5,6,7-tetrahydro-1-benzothiophen-4-yl-[4-(trifluoromethyl)-3-pyridinyl]methanol

4,5,6,7-tetrahydro-1-benzothiophen-4-yl-[4-(trifluoromethyl)-3-pyridinyl]methanol (PubChem CID 102710138) has the molecular formula C15H14F3NOS and a molecular weight of 313.34 g/mol. Its IUPAC name is 4,5,6,7-tetrahydro-1-benzothiophen-4-yl-[4-(trifluoromethyl)-3-pyridinyl]methanol.

Molecular Properties

Compound Name4,5,6,7-tetrahydro-1-benzothiophen-4-yl-[4-(trifluoromethyl)-3-pyridinyl]methanol
PubChem CID102710138
Molecular FormulaC15H14F3NOS
Molecular Weight313.34 g/mol
Exact Mass313.07
IUPAC Name4,5,6,7-tetrahydro-1-benzothiophen-4-yl-[4-(trifluoromethyl)-3-pyridinyl]methanol
SMILESOC(c1cnccc1C(F)(F)F)C1CCCc2sccc21
InChIInChI=1S/C15H14F3NOS/c16-15(17,18)12-4-6-19-8-11(12)14(20)10-2-1-3-13-9(10)5-7-21-13/h4-8,10,14,20H,1-3H2
InChIKeyCHFMAHYYBAVMRK-UHFFFAOYSA-N
XLogP4.32
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.34
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,5,6,7-tetrahydro-1-benzothiophen-4-yl-[4-(trifluoromethyl)-3-pyridinyl]methanol?
The IUPAC name of 4,5,6,7-tetrahydro-1-benzothiophen-4-yl-[4-(trifluoromethyl)-3-pyridinyl]methanol (CID 102710138) is 4,5,6,7-tetrahydro-1-benzothiophen-4-yl-[4-(trifluoromethyl)-3-pyridinyl]methanol.
What is the SMILES notation for 4,5,6,7-tetrahydro-1-benzothiophen-4-yl-[4-(trifluoromethyl)-3-pyridinyl]methanol?
The canonical SMILES for 4,5,6,7-tetrahydro-1-benzothiophen-4-yl-[4-(trifluoromethyl)-3-pyridinyl]methanol is OC(c1cnccc1C(F)(F)F)C1CCCc2sccc21.
What is the InChIKey of 4,5,6,7-tetrahydro-1-benzothiophen-4-yl-[4-(trifluoromethyl)-3-pyridinyl]methanol?
The InChIKey is CHFMAHYYBAVMRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3NOS/c16-15(17,18)12-4-6-19-8-11(12)14(20)10-2-1-3-13-9(10)5-7-21-13/h4-8,10,14,20H,1-3H2.
What are the key properties of 4,5,6,7-tetrahydro-1-benzothiophen-4-yl-[4-(trifluoromethyl)-3-pyridinyl]methanol?
4,5,6,7-tetrahydro-1-benzothiophen-4-yl-[4-(trifluoromethyl)-3-pyridinyl]methanol has a molecular weight of 313.34 g/mol, XLogP of 4.32, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6,7-tetrahydro-1-benzothiophen-4-yl-[4-(trifluoromethyl)-3-pyridinyl]methanol is sourced from PubChem (CID 102710138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).