3-[(3,4-difluorophenoxy)methyl]thiophene-2-carboxylic acid

C12H8F2O3S — CID 63639331

IUPAC3-[(3,4-difluorophenoxy)methyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1sccc1COc1ccc(F)c(F)c1
InChIInChI=1S/C12H8F2O3S/c13-9-2-1-8(5-10(9)14)17-6-7-3-4-18-11(7)12(15)16/h1-5H,6H2,(H,15,16)
InChIKeyIGPUJHJDGZFLDJ-UHFFFAOYSA-N
MW270.26 g/mol
LogP3.30
Rot. Bonds4

About 3-[(3,4-difluorophenoxy)methyl]thiophene-2-carboxylic acid

3-[(3,4-difluorophenoxy)methyl]thiophene-2-carboxylic acid (PubChem CID 63639331) has the molecular formula C12H8F2O3S and a molecular weight of 270.26 g/mol. Its IUPAC name is 3-[(3,4-difluorophenoxy)methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(3,4-difluorophenoxy)methyl]thiophene-2-carboxylic acid
PubChem CID63639331
Molecular FormulaC12H8F2O3S
Molecular Weight270.26 g/mol
Exact Mass270.02
IUPAC Name3-[(3,4-difluorophenoxy)methyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1sccc1COc1ccc(F)c(F)c1
InChIInChI=1S/C12H8F2O3S/c13-9-2-1-8(5-10(9)14)17-6-7-3-4-18-11(7)12(15)16/h1-5H,6H2,(H,15,16)
InChIKeyIGPUJHJDGZFLDJ-UHFFFAOYSA-N
XLogP3.30
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.26
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(4-chlorophenoxy)methyl]thiophene-2-carboxylic acid
CID 55247033
3-[(3-bromo-5-fluorophenoxy)methyl]thiophene-2-carboxylic acid
CID 81322068
3-[(3-chloro-4-cyanophenoxy)methyl]thiophene-2-carboxylic acid
CID 102723950
3-[(6-methyl-3-pyridinyl)oxymethyl]thiophene-2-carboxylic acid
CID 63640004
3-[(3-propan-2-ylphenoxy)methyl]thiophene-2-carboxylic acid
CID 63639324
2-[2-[(3,4-difluorophenoxy)methyl]phenyl]acetic acid
CID 115460701
3-[(3,4-difluorophenoxy)methyl]furan-2-carboxylic acid
CID 43345521
3-[(2-oxo-3,4-dihydro-1H-quinolin-7-yl)oxymethyl]thiophene-2-carboxylic acid
CID 114939866
3-[(3,5-difluorophenoxy)methyl]thiophene-2-carbohydrazide
CID 63640372
2-fluoro-4-[(2-fluoro-4-methoxyphenyl)methoxy]benzoic acid
CID 107675360
3-[(4-bromo-3-fluorophenoxy)methyl]-4-fluorobenzoic acid
CID 65202713
5-[(3,4-difluorophenoxy)methyl]-1,3,4-oxadiazole-2-carboxylic acid
CID 39358044

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-difluorophenoxy)methyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-[(3,4-difluorophenoxy)methyl]thiophene-2-carboxylic acid (CID 63639331) is 3-[(3,4-difluorophenoxy)methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(3,4-difluorophenoxy)methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[(3,4-difluorophenoxy)methyl]thiophene-2-carboxylic acid is O=C(O)c1sccc1COc1ccc(F)c(F)c1.
What is the InChIKey of 3-[(3,4-difluorophenoxy)methyl]thiophene-2-carboxylic acid?
The InChIKey is IGPUJHJDGZFLDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F2O3S/c13-9-2-1-8(5-10(9)14)17-6-7-3-4-18-11(7)12(15)16/h1-5H,6H2,(H,15,16).
What are the key properties of 3-[(3,4-difluorophenoxy)methyl]thiophene-2-carboxylic acid?
3-[(3,4-difluorophenoxy)methyl]thiophene-2-carboxylic acid has a molecular weight of 270.26 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-difluorophenoxy)methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 63639331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).