4-[(3-bromothiophen-2-yl)methoxy]-3,5-difluorobenzoic acid

C12H7BrF2O3S — CID 79887626

IUPAC4-[(3-bromothiophen-2-yl)methoxy]-3,5-difluorobenzoic acid
SMILESO=C(O)c1cc(F)c(OCc2sccc2Br)c(F)c1
InChIInChI=1S/C12H7BrF2O3S/c13-7-1-2-19-10(7)5-18-11-8(14)3-6(12(16)17)4-9(11)15/h1-4H,5H2,(H,16,17)
InChIKeyPGTLOMUOSJGVLK-UHFFFAOYSA-N
MW349.15 g/mol
LogP4.07
Rot. Bonds4

About 4-[(3-bromothiophen-2-yl)methoxy]-3,5-difluorobenzoic acid

4-[(3-bromothiophen-2-yl)methoxy]-3,5-difluorobenzoic acid (PubChem CID 79887626) has the molecular formula C12H7BrF2O3S and a molecular weight of 349.15 g/mol. Its IUPAC name is 4-[(3-bromothiophen-2-yl)methoxy]-3,5-difluorobenzoic acid.

Molecular Properties

Compound Name4-[(3-bromothiophen-2-yl)methoxy]-3,5-difluorobenzoic acid
PubChem CID79887626
Molecular FormulaC12H7BrF2O3S
Molecular Weight349.15 g/mol
Exact Mass347.93
IUPAC Name4-[(3-bromothiophen-2-yl)methoxy]-3,5-difluorobenzoic acid
SMILESO=C(O)c1cc(F)c(OCc2sccc2Br)c(F)c1
InChIInChI=1S/C12H7BrF2O3S/c13-7-1-2-19-10(7)5-18-11-8(14)3-6(12(16)17)4-9(11)15/h1-4H,5H2,(H,16,17)
InChIKeyPGTLOMUOSJGVLK-UHFFFAOYSA-N
XLogP4.07
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.15
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-[(3-bromothiophen-2-yl)methoxy]-3,5-difluorophenyl]prop-2-enoic acid
CID 79881581
4-[(3-bromothiophen-2-yl)methoxy]-3-fluorobenzenecarbothioamide
CID 107665954
(3-bromothiophen-2-yl)methyl 4-amino-3-fluorobenzoate
CID 62682442
3,5-difluoro-4-[(4-fluorophenyl)methoxy]benzoic acid
CID 79887700
2-[3,5-dibromo-4-[(3-bromothiophen-2-yl)methoxy]phenyl]ethanamine
CID 107739418
4-[(3,4-dimethylphenyl)methoxy]-3,5-difluorobenzoic acid
CID 79880846
3,5-dibromo-4-[(2-fluorophenyl)methoxy]benzoic acid
CID 8707072
3,5-difluoro-4-(furan-2-ylmethoxy)benzoic acid
CID 63183787
3,5-difluoro-4-[(2-propyl-1,3-thiazol-4-yl)methoxy]benzoic acid
CID 79880833
4-[(3-chlorophenyl)methoxy]-3,5-difluorobenzoic acid
CID 65124850
3,5-difluoro-4-(3-fluoropropoxy)benzoic acid
CID 81105938
4-[(3-bromothiophen-2-yl)methoxy]-N'-hydroxy-3,5-dimethylbenzenecarboximidamide
CID 77068888

Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromothiophen-2-yl)methoxy]-3,5-difluorobenzoic acid?
The IUPAC name of 4-[(3-bromothiophen-2-yl)methoxy]-3,5-difluorobenzoic acid (CID 79887626) is 4-[(3-bromothiophen-2-yl)methoxy]-3,5-difluorobenzoic acid.
What is the SMILES notation for 4-[(3-bromothiophen-2-yl)methoxy]-3,5-difluorobenzoic acid?
The canonical SMILES for 4-[(3-bromothiophen-2-yl)methoxy]-3,5-difluorobenzoic acid is O=C(O)c1cc(F)c(OCc2sccc2Br)c(F)c1.
What is the InChIKey of 4-[(3-bromothiophen-2-yl)methoxy]-3,5-difluorobenzoic acid?
The InChIKey is PGTLOMUOSJGVLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7BrF2O3S/c13-7-1-2-19-10(7)5-18-11-8(14)3-6(12(16)17)4-9(11)15/h1-4H,5H2,(H,16,17).
What are the key properties of 4-[(3-bromothiophen-2-yl)methoxy]-3,5-difluorobenzoic acid?
4-[(3-bromothiophen-2-yl)methoxy]-3,5-difluorobenzoic acid has a molecular weight of 349.15 g/mol, XLogP of 4.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromothiophen-2-yl)methoxy]-3,5-difluorobenzoic acid is sourced from PubChem (CID 79887626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).