3-(carboxymethoxy)-4-[3-(trifluoromethyl)phenyl]thiophene-2-carboxylic acid

C14H9F3O5S — CID 68835812

IUPAC3-(carboxymethoxy)-4-[3-(trifluoromethyl)phenyl]thiophene-2-carboxylic acid
SMILESO=C(O)COc1c(-c2cccc(C(F)(F)F)c2)csc1C(=O)O
InChIInChI=1S/C14H9F3O5S/c15-14(16,17)8-3-1-2-7(4-8)9-6-23-12(13(20)21)11(9)22-5-10(18)19/h1-4,6H,5H2,(H,18,19)(H,20,21)
InChIKeyMYYYEJXHAGUZFA-UHFFFAOYSA-N
MW346.28 g/mol
LogP3.60
Rot. Bonds5

About 3-(carboxymethoxy)-4-[3-(trifluoromethyl)phenyl]thiophene-2-carboxylic acid

3-(carboxymethoxy)-4-[3-(trifluoromethyl)phenyl]thiophene-2-carboxylic acid (PubChem CID 68835812) has the molecular formula C14H9F3O5S and a molecular weight of 346.28 g/mol. Its IUPAC name is 3-(carboxymethoxy)-4-[3-(trifluoromethyl)phenyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-(carboxymethoxy)-4-[3-(trifluoromethyl)phenyl]thiophene-2-carboxylic acid
PubChem CID68835812
Molecular FormulaC14H9F3O5S
Molecular Weight346.28 g/mol
Exact Mass346.01
IUPAC Name3-(carboxymethoxy)-4-[3-(trifluoromethyl)phenyl]thiophene-2-carboxylic acid
SMILESO=C(O)COc1c(-c2cccc(C(F)(F)F)c2)csc1C(=O)O
InChIInChI=1S/C14H9F3O5S/c15-14(16,17)8-3-1-2-7(4-8)9-6-23-12(13(20)21)11(9)22-5-10(18)19/h1-4,6H,5H2,(H,18,19)(H,20,21)
InChIKeyMYYYEJXHAGUZFA-UHFFFAOYSA-N
XLogP3.60
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.28
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-methyl-3-[3-(trifluoromethyl)phenyl]thiophene-2-carboxylic acid
CID 69089454
2-[2-(3-chlorophenyl)-4-(dodecylcarbamoyl)-6-[3-(trifluoromethyl)phenyl]phenoxy]acetic acid
CID 22237599
2-[2-(3-cyanophenyl)-4-(trifluoromethyl)phenoxy]acetic acid
CID 54587655
4,5-difluoro-2-[3-(trifluoromethyl)phenyl]benzoic acid
CID 118812821
4-fluoro-3-[3-(trifluoromethyl)phenyl]benzoic acid
CID 52984137
2-[4-(dodecylcarbamoyl)-2-(2-fluorophenyl)-6-[3-(trifluoromethyl)phenyl]phenoxy]acetic acid
CID 22237414
7-[3-(trifluoromethyl)phenyl]-1-benzothiophene-5-carboxylic acid
CID 14054335
2-[3,6-bis[3-(trifluoromethyl)phenyl]-2-pyridinyl]acetic acid
CID 134623875
2-methyl-3-[3-(trifluoromethyl)phenyl]benzoic acid
CID 53227606
2-[1-methyl-4-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]acetic acid
CID 105423982
2-[4-hydroxy-3-[3-(trifluoromethyl)phenyl]phenyl]acetic acid
CID 171369386
5-(trifluoromethyl)-2-[3-(trifluoromethyl)phenyl]benzoyl chloride
CID 118851557

Frequently Asked Questions

What is the IUPAC name of 3-(carboxymethoxy)-4-[3-(trifluoromethyl)phenyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-(carboxymethoxy)-4-[3-(trifluoromethyl)phenyl]thiophene-2-carboxylic acid (CID 68835812) is 3-(carboxymethoxy)-4-[3-(trifluoromethyl)phenyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-(carboxymethoxy)-4-[3-(trifluoromethyl)phenyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-(carboxymethoxy)-4-[3-(trifluoromethyl)phenyl]thiophene-2-carboxylic acid is O=C(O)COc1c(-c2cccc(C(F)(F)F)c2)csc1C(=O)O.
What is the InChIKey of 3-(carboxymethoxy)-4-[3-(trifluoromethyl)phenyl]thiophene-2-carboxylic acid?
The InChIKey is MYYYEJXHAGUZFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F3O5S/c15-14(16,17)8-3-1-2-7(4-8)9-6-23-12(13(20)21)11(9)22-5-10(18)19/h1-4,6H,5H2,(H,18,19)(H,20,21).
What are the key properties of 3-(carboxymethoxy)-4-[3-(trifluoromethyl)phenyl]thiophene-2-carboxylic acid?
3-(carboxymethoxy)-4-[3-(trifluoromethyl)phenyl]thiophene-2-carboxylic acid has a molecular weight of 346.28 g/mol, XLogP of 3.60, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(carboxymethoxy)-4-[3-(trifluoromethyl)phenyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 68835812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).