methyl 4-[3-(trifluoromethyl)phenyl]-1-benzothiophene-2-carboxylate

C17H11F3O2S — CID 66811029

IUPACmethyl 4-[3-(trifluoromethyl)phenyl]-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1cc2c(-c3cccc(C(F)(F)F)c3)cccc2s1
InChIInChI=1S/C17H11F3O2S/c1-22-16(21)15-9-13-12(6-3-7-14(13)23-15)10-4-2-5-11(8-10)17(18,19)20/h2-9H,1H3
InChIKeyKIWPKNCAMINNCJ-UHFFFAOYSA-N
MW336.33 g/mol
LogP5.37
Rot. Bonds2

About methyl 4-[3-(trifluoromethyl)phenyl]-1-benzothiophene-2-carboxylate

methyl 4-[3-(trifluoromethyl)phenyl]-1-benzothiophene-2-carboxylate (PubChem CID 66811029) has the molecular formula C17H11F3O2S and a molecular weight of 336.33 g/mol. Its IUPAC name is methyl 4-[3-(trifluoromethyl)phenyl]-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[3-(trifluoromethyl)phenyl]-1-benzothiophene-2-carboxylate
PubChem CID66811029
Molecular FormulaC17H11F3O2S
Molecular Weight336.33 g/mol
Exact Mass336.04
IUPAC Namemethyl 4-[3-(trifluoromethyl)phenyl]-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1cc2c(-c3cccc(C(F)(F)F)c3)cccc2s1
InChIInChI=1S/C17H11F3O2S/c1-22-16(21)15-9-13-12(6-3-7-14(13)23-15)10-4-2-5-11(8-10)17(18,19)20/h2-9H,1H3
InChIKeyKIWPKNCAMINNCJ-UHFFFAOYSA-N
XLogP5.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.33
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-(3-methylphenyl)-1-benzothiophene-2-carboxylate
CID 66810885
methyl 2-(trifluoromethyl)-6-[3-(trifluoromethyl)phenyl]benzoate
CID 134622903
methyl 2-[3-(trifluoromethyl)phenyl]benzoate
CID 1393351
methyl 3-[3-(trifluoromethyl)phenyl]pyridine-2-carboxylate
CID 134634607
methyl 4-methyl-3-[3-(trifluoromethyl)phenyl]benzoate
CID 67169724
methyl 4-[3-(trifluoromethyl)phenyl]benzoate
CID 1393419
methyl 4-(5-chloro-2-methoxyphenyl)-1-benzothiophene-2-carboxylate
CID 66811385
methyl 2-bromo-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate
CID 66844262
methyl 6-fluoro-3-[3-(trifluoromethyl)phenyl]pyridine-2-carboxylate
CID 133089907
methyl 4-(3-aminophenyl)thieno[2,3-c]pyridine-2-carboxylate
CID 141024151
ethyl 3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-4-yl]benzoate;tribromophosphane
CID 87302058
methyl 2-fluoro-5-[3-(trifluoromethyl)phenyl]benzoate
CID 75488127

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(trifluoromethyl)phenyl]-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 4-[3-(trifluoromethyl)phenyl]-1-benzothiophene-2-carboxylate (CID 66811029) is methyl 4-[3-(trifluoromethyl)phenyl]-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 4-[3-(trifluoromethyl)phenyl]-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 4-[3-(trifluoromethyl)phenyl]-1-benzothiophene-2-carboxylate is COC(=O)c1cc2c(-c3cccc(C(F)(F)F)c3)cccc2s1.
What is the InChIKey of methyl 4-[3-(trifluoromethyl)phenyl]-1-benzothiophene-2-carboxylate?
The InChIKey is KIWPKNCAMINNCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F3O2S/c1-22-16(21)15-9-13-12(6-3-7-14(13)23-15)10-4-2-5-11(8-10)17(18,19)20/h2-9H,1H3.
What are the key properties of methyl 4-[3-(trifluoromethyl)phenyl]-1-benzothiophene-2-carboxylate?
methyl 4-[3-(trifluoromethyl)phenyl]-1-benzothiophene-2-carboxylate has a molecular weight of 336.33 g/mol, XLogP of 5.37, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(trifluoromethyl)phenyl]-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 66811029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).