[3-[4-(2-methoxyethoxy)-2-methylphenyl]-2-(trifluoromethyl)-1-benzothiophen-5-yl]methanol

C20H19F3O3S — CID 131986255

IUPAC[3-[4-(2-methoxyethoxy)-2-methylphenyl]-2-(trifluoromethyl)-1-benzothiophen-5-yl]methanol
SMILESCOCCOc1ccc(-c2c(C(F)(F)F)sc3ccc(CO)cc23)c(C)c1
InChIInChI=1S/C20H19F3O3S/c1-12-9-14(26-8-7-25-2)4-5-15(12)18-16-10-13(11-24)3-6-17(16)27-19(18)20(21,22)23/h3-6,9-10,24H,7-8,11H2,1-2H3
InChIKeyAHUDLFBSMLLVPB-UHFFFAOYSA-N
MW396.43 g/mol
LogP5.41
Rot. Bonds6

About [3-[4-(2-methoxyethoxy)-2-methylphenyl]-2-(trifluoromethyl)-1-benzothiophen-5-yl]methanol

[3-[4-(2-methoxyethoxy)-2-methylphenyl]-2-(trifluoromethyl)-1-benzothiophen-5-yl]methanol (PubChem CID 131986255) has the molecular formula C20H19F3O3S and a molecular weight of 396.43 g/mol. Its IUPAC name is [3-[4-(2-methoxyethoxy)-2-methylphenyl]-2-(trifluoromethyl)-1-benzothiophen-5-yl]methanol.

Molecular Properties

Compound Name[3-[4-(2-methoxyethoxy)-2-methylphenyl]-2-(trifluoromethyl)-1-benzothiophen-5-yl]methanol
PubChem CID131986255
Molecular FormulaC20H19F3O3S
Molecular Weight396.43 g/mol
Exact Mass396.10
IUPAC Name[3-[4-(2-methoxyethoxy)-2-methylphenyl]-2-(trifluoromethyl)-1-benzothiophen-5-yl]methanol
SMILESCOCCOc1ccc(-c2c(C(F)(F)F)sc3ccc(CO)cc23)c(C)c1
InChIInChI=1S/C20H19F3O3S/c1-12-9-14(26-8-7-25-2)4-5-15(12)18-16-10-13(11-24)3-6-17(16)27-19(18)20(21,22)23/h3-6,9-10,24H,7-8,11H2,1-2H3
InChIKeyAHUDLFBSMLLVPB-UHFFFAOYSA-N
XLogP5.41
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.43
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[4-(2-methoxyethoxy)-2-methylphenyl]-2-(trifluoromethyl)-1-benzothiophen-5-yl]methanol?
The IUPAC name of [3-[4-(2-methoxyethoxy)-2-methylphenyl]-2-(trifluoromethyl)-1-benzothiophen-5-yl]methanol (CID 131986255) is [3-[4-(2-methoxyethoxy)-2-methylphenyl]-2-(trifluoromethyl)-1-benzothiophen-5-yl]methanol.
What is the SMILES notation for [3-[4-(2-methoxyethoxy)-2-methylphenyl]-2-(trifluoromethyl)-1-benzothiophen-5-yl]methanol?
The canonical SMILES for [3-[4-(2-methoxyethoxy)-2-methylphenyl]-2-(trifluoromethyl)-1-benzothiophen-5-yl]methanol is COCCOc1ccc(-c2c(C(F)(F)F)sc3ccc(CO)cc23)c(C)c1.
What is the InChIKey of [3-[4-(2-methoxyethoxy)-2-methylphenyl]-2-(trifluoromethyl)-1-benzothiophen-5-yl]methanol?
The InChIKey is AHUDLFBSMLLVPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3O3S/c1-12-9-14(26-8-7-25-2)4-5-15(12)18-16-10-13(11-24)3-6-17(16)27-19(18)20(21,22)23/h3-6,9-10,24H,7-8,11H2,1-2H3.
What are the key properties of [3-[4-(2-methoxyethoxy)-2-methylphenyl]-2-(trifluoromethyl)-1-benzothiophen-5-yl]methanol?
[3-[4-(2-methoxyethoxy)-2-methylphenyl]-2-(trifluoromethyl)-1-benzothiophen-5-yl]methanol has a molecular weight of 396.43 g/mol, XLogP of 5.41, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(2-methoxyethoxy)-2-methylphenyl]-2-(trifluoromethyl)-1-benzothiophen-5-yl]methanol is sourced from PubChem (CID 131986255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).