[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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Related Compounds

5-(chloromethyl)-2-fluoro-3-[4-(2-methoxyethoxy)-2-methylphenyl]-1-benzothiophene
CID 131986170
4-(2-methoxyethoxy)-1-methyl-2-(trifluoromethyl)benzene
CID 20785482
5-[(2S)-2-[4-[[3-[4-(2-methoxyethoxy)-2-methylphenyl]-2-methyl-1-benzothiophen-5-yl]methoxy]phenyl]pent-3-ynyl]-4H-triazole
CID 158578305
[2-chloro-3-(2-methylphenyl)-1-benzothiophen-5-yl]methanol
CID 131986209
[3-(2-methoxyethoxy)-4-methylphenyl]methanol
CID 118408450
[3-[(E)-2-[3-[3-[(E)-2-[2-fluoro-5-(2-methoxyethoxy)phenyl]ethenyl]-2-methylphenyl]-2-methylphenyl]ethenyl]-4-(trifluoromethyl)phenyl]methanol
CID 162497165
ethane;1-fluoro-4-(2-methoxyethoxy)-2-methylbenzene
CID 145070405
3-[6-[[3-[4-(2-methoxyethoxy)-2-methylphenyl]-1-benzothiophen-5-yl]methoxy]-3-pyridinyl]but-3-enoic acid
CID 145384693
2-fluoro-4-(2-methoxyethoxy)-1-methylbenzene
CID 21363868
[4-(2,4-dimethylphenyl)-3-(2-methoxyethoxy)phenyl]methanol;2-methylprop-2-enal
CID 145122895
4-(2-methoxyethoxy)-2-(trifluoromethyl)benzoic acid
CID 62701897
2-amino-2-[2-[4-(4-butoxy-2-methylphenyl)phenyl]ethyl]propane-1,3-diol;hydrochloride
CID 46205130

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).