5-[(5-bromo-2,4-difluoroanilino)methyl]thiophene-2-carboxylic acid

C12H8BrF2NO2S — CID 103268902

IUPAC5-[(5-bromo-2,4-difluoroanilino)methyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(CNc2cc(Br)c(F)cc2F)s1
InChIInChI=1S/C12H8BrF2NO2S/c13-7-3-10(9(15)4-8(7)14)16-5-6-1-2-11(19-6)12(17)18/h1-4,16H,5H2,(H,17,18)
InChIKeyZNNLKMONKIOSHC-UHFFFAOYSA-N
MW348.17 g/mol
LogP4.10
Rot. Bonds4

About 5-[(5-bromo-2,4-difluoroanilino)methyl]thiophene-2-carboxylic acid

5-[(5-bromo-2,4-difluoroanilino)methyl]thiophene-2-carboxylic acid (PubChem CID 103268902) has the molecular formula C12H8BrF2NO2S and a molecular weight of 348.17 g/mol. Its IUPAC name is 5-[(5-bromo-2,4-difluoroanilino)methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[(5-bromo-2,4-difluoroanilino)methyl]thiophene-2-carboxylic acid
PubChem CID103268902
Molecular FormulaC12H8BrF2NO2S
Molecular Weight348.17 g/mol
Exact Mass346.94
IUPAC Name5-[(5-bromo-2,4-difluoroanilino)methyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(CNc2cc(Br)c(F)cc2F)s1
InChIInChI=1S/C12H8BrF2NO2S/c13-7-3-10(9(15)4-8(7)14)16-5-6-1-2-11(19-6)12(17)18/h1-4,16H,5H2,(H,17,18)
InChIKeyZNNLKMONKIOSHC-UHFFFAOYSA-N
XLogP4.10
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.17
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

5-[(4-bromo-2-fluoroanilino)methyl]thiophene-2-carboxylic acid
CID 103232861
5-[(2-bromo-5-chloroanilino)methyl]thiophene-2-carboxylic acid
CID 103259577
5-[(5-bromo-2,4-difluorophenyl)carbamoyl]thiophene-2-carboxylic acid
CID 102854653
5-[(5-bromo-2,4-difluoroanilino)methyl]thiophene-2-carbonitrile
CID 102853084
3-[(5-bromo-2,4-difluoroanilino)methyl]furan-2-carboxylic acid
CID 103268896
5-[(4,5-dibromothiophen-2-yl)methylamino]-2,4-difluorobenzoic acid
CID 102833620
5-[(5-ethylthiophen-2-yl)methylamino]-2,4-difluorobenzoic acid
CID 62346258
5-bromo-2,4-difluoro-N-(thiophen-2-ylmethyl)aniline
CID 102852659
5-[[4-fluoro-3-(trifluoromethyl)anilino]methyl]thiophene-2-carboxylic acid
CID 103243138
5-[(3-bromo-5-methylanilino)methyl]thiophene-2-carboxylic acid
CID 107584230
5-[(4-bromo-2,5-difluoroanilino)methyl]furan-2-carboxylic acid
CID 107609997
3-(5-bromo-2,4-difluoroanilino)propanoic acid
CID 102853464

Frequently Asked Questions

What is the IUPAC name of 5-[(5-bromo-2,4-difluoroanilino)methyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[(5-bromo-2,4-difluoroanilino)methyl]thiophene-2-carboxylic acid (CID 103268902) is 5-[(5-bromo-2,4-difluoroanilino)methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[(5-bromo-2,4-difluoroanilino)methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[(5-bromo-2,4-difluoroanilino)methyl]thiophene-2-carboxylic acid is O=C(O)c1ccc(CNc2cc(Br)c(F)cc2F)s1.
What is the InChIKey of 5-[(5-bromo-2,4-difluoroanilino)methyl]thiophene-2-carboxylic acid?
The InChIKey is ZNNLKMONKIOSHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrF2NO2S/c13-7-3-10(9(15)4-8(7)14)16-5-6-1-2-11(19-6)12(17)18/h1-4,16H,5H2,(H,17,18).
What are the key properties of 5-[(5-bromo-2,4-difluoroanilino)methyl]thiophene-2-carboxylic acid?
5-[(5-bromo-2,4-difluoroanilino)methyl]thiophene-2-carboxylic acid has a molecular weight of 348.17 g/mol, XLogP of 4.10, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-bromo-2,4-difluoroanilino)methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 103268902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).