3-[(3-bromo-5-fluorophenoxy)methyl]thiophene-2-carboxylic acid

C12H8BrFO3S — CID 81322068

IUPAC3-[(3-bromo-5-fluorophenoxy)methyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1sccc1COc1cc(F)cc(Br)c1
InChIInChI=1S/C12H8BrFO3S/c13-8-3-9(14)5-10(4-8)17-6-7-1-2-18-11(7)12(15)16/h1-5H,6H2,(H,15,16)
InChIKeyBTBOIZRMAPLDPO-UHFFFAOYSA-N
MW331.16 g/mol
LogP3.93
Rot. Bonds4

About 3-[(3-bromo-5-fluorophenoxy)methyl]thiophene-2-carboxylic acid

3-[(3-bromo-5-fluorophenoxy)methyl]thiophene-2-carboxylic acid (PubChem CID 81322068) has the molecular formula C12H8BrFO3S and a molecular weight of 331.16 g/mol. Its IUPAC name is 3-[(3-bromo-5-fluorophenoxy)methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(3-bromo-5-fluorophenoxy)methyl]thiophene-2-carboxylic acid
PubChem CID81322068
Molecular FormulaC12H8BrFO3S
Molecular Weight331.16 g/mol
Exact Mass329.94
IUPAC Name3-[(3-bromo-5-fluorophenoxy)methyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1sccc1COc1cc(F)cc(Br)c1
InChIInChI=1S/C12H8BrFO3S/c13-8-3-9(14)5-10(4-8)17-6-7-1-2-18-11(7)12(15)16/h1-5H,6H2,(H,15,16)
InChIKeyBTBOIZRMAPLDPO-UHFFFAOYSA-N
XLogP3.93
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.16
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(3,4-difluorophenoxy)methyl]thiophene-2-carboxylic acid
CID 63639331
3-[(3,5-difluorophenoxy)methyl]thiophene-2-carbohydrazide
CID 63640372
2-[2-[(3-bromo-5-fluorophenoxy)methyl]phenyl]acetic acid
CID 115460808
3-[(3-bromo-5-fluorophenoxy)methyl]pyridine-2-carboxylic acid
CID 81325707
2-amino-6-[(3-bromo-5-fluorophenoxy)methyl]benzoic acid
CID 104825543
3-[(4-chlorophenoxy)methyl]thiophene-2-carboxylic acid
CID 55247033
2-[(3-bromo-5-fluorophenoxy)methyl]furan-3-carboxylic acid
CID 81322665
2-(3-bromo-5-fluorophenoxy)acetic acid
CID 81321991
4-[2-(3-bromo-5-fluorophenoxy)ethoxy]benzoic acid
CID 81313770
3-[(6-methyl-3-pyridinyl)oxymethyl]thiophene-2-carboxylic acid
CID 63640004
3-[(3-propan-2-ylphenoxy)methyl]thiophene-2-carboxylic acid
CID 63639324
3-bromo-4-[(3,5-difluorophenoxy)methyl]benzoic acid
CID 102765519

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromo-5-fluorophenoxy)methyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-[(3-bromo-5-fluorophenoxy)methyl]thiophene-2-carboxylic acid (CID 81322068) is 3-[(3-bromo-5-fluorophenoxy)methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(3-bromo-5-fluorophenoxy)methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[(3-bromo-5-fluorophenoxy)methyl]thiophene-2-carboxylic acid is O=C(O)c1sccc1COc1cc(F)cc(Br)c1.
What is the InChIKey of 3-[(3-bromo-5-fluorophenoxy)methyl]thiophene-2-carboxylic acid?
The InChIKey is BTBOIZRMAPLDPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrFO3S/c13-8-3-9(14)5-10(4-8)17-6-7-1-2-18-11(7)12(15)16/h1-5H,6H2,(H,15,16).
What are the key properties of 3-[(3-bromo-5-fluorophenoxy)methyl]thiophene-2-carboxylic acid?
3-[(3-bromo-5-fluorophenoxy)methyl]thiophene-2-carboxylic acid has a molecular weight of 331.16 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromo-5-fluorophenoxy)methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 81322068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).