5-[(4,5-dibromothiophen-2-yl)methylamino]-2,4-difluorobenzoic acid

C12H7Br2F2NO2S — CID 102833620

IUPAC5-[(4,5-dibromothiophen-2-yl)methylamino]-2,4-difluorobenzoic acid
SMILESO=C(O)c1cc(NCc2cc(Br)c(Br)s2)c(F)cc1F
InChIInChI=1S/C12H7Br2F2NO2S/c13-7-1-5(20-11(7)14)4-17-10-2-6(12(18)19)8(15)3-9(10)16/h1-3,17H,4H2,(H,18,19)
InChIKeyREKHVYCKSAIIDK-UHFFFAOYSA-N
MW427.06 g/mol
LogP4.86
Rot. Bonds4

About 5-[(4,5-dibromothiophen-2-yl)methylamino]-2,4-difluorobenzoic acid

5-[(4,5-dibromothiophen-2-yl)methylamino]-2,4-difluorobenzoic acid (PubChem CID 102833620) has the molecular formula C12H7Br2F2NO2S and a molecular weight of 427.06 g/mol. Its IUPAC name is 5-[(4,5-dibromothiophen-2-yl)methylamino]-2,4-difluorobenzoic acid.

Molecular Properties

Compound Name5-[(4,5-dibromothiophen-2-yl)methylamino]-2,4-difluorobenzoic acid
PubChem CID102833620
Molecular FormulaC12H7Br2F2NO2S
Molecular Weight427.06 g/mol
Exact Mass424.85
IUPAC Name5-[(4,5-dibromothiophen-2-yl)methylamino]-2,4-difluorobenzoic acid
SMILESO=C(O)c1cc(NCc2cc(Br)c(Br)s2)c(F)cc1F
InChIInChI=1S/C12H7Br2F2NO2S/c13-7-1-5(20-11(7)14)4-17-10-2-6(12(18)19)8(15)3-9(10)16/h1-3,17H,4H2,(H,18,19)
InChIKeyREKHVYCKSAIIDK-UHFFFAOYSA-N
XLogP4.86
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.06
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(5-ethylthiophen-2-yl)methylamino]-2,4-difluorobenzoic acid
CID 62346258
5-[(5-bromofuran-2-yl)methylamino]-2,4-difluorobenzoic acid
CID 43737114
5-[(4-bromo-3-methylphenyl)methylamino]-2,4-difluorobenzoic acid
CID 66473007
5-[(3,5-difluorophenyl)methylamino]-2,4-difluorobenzoic acid
CID 106528385
5-[(5-bromo-2,4-difluoroanilino)methyl]thiophene-2-carboxylic acid
CID 103268902
5-(ethylamino)-2,4-difluorobenzoic acid
CID 43737186
4-[(4,5-dibromothiophen-2-yl)methylamino]-3-fluorobenzonitrile
CID 102836936
2,4-difluoro-5-[(3-fluoro-4-methylphenyl)methylamino]benzoic acid
CID 63646043
5-(cyclopropylmethylamino)-2,4-difluorobenzoic acid
CID 43737180
2,4-difluoro-5-[(3-methylphenyl)methylamino]benzoic acid
CID 43737084
5-[(2-bromoacetyl)amino]-2,4-difluorobenzoic acid
CID 63679678
2,4-difluoro-5-[(3-hydroxy-2,2-dimethylpropyl)amino]benzoic acid
CID 81410924

Frequently Asked Questions

What is the IUPAC name of 5-[(4,5-dibromothiophen-2-yl)methylamino]-2,4-difluorobenzoic acid?
The IUPAC name of 5-[(4,5-dibromothiophen-2-yl)methylamino]-2,4-difluorobenzoic acid (CID 102833620) is 5-[(4,5-dibromothiophen-2-yl)methylamino]-2,4-difluorobenzoic acid.
What is the SMILES notation for 5-[(4,5-dibromothiophen-2-yl)methylamino]-2,4-difluorobenzoic acid?
The canonical SMILES for 5-[(4,5-dibromothiophen-2-yl)methylamino]-2,4-difluorobenzoic acid is O=C(O)c1cc(NCc2cc(Br)c(Br)s2)c(F)cc1F.
What is the InChIKey of 5-[(4,5-dibromothiophen-2-yl)methylamino]-2,4-difluorobenzoic acid?
The InChIKey is REKHVYCKSAIIDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7Br2F2NO2S/c13-7-1-5(20-11(7)14)4-17-10-2-6(12(18)19)8(15)3-9(10)16/h1-3,17H,4H2,(H,18,19).
What are the key properties of 5-[(4,5-dibromothiophen-2-yl)methylamino]-2,4-difluorobenzoic acid?
5-[(4,5-dibromothiophen-2-yl)methylamino]-2,4-difluorobenzoic acid has a molecular weight of 427.06 g/mol, XLogP of 4.86, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4,5-dibromothiophen-2-yl)methylamino]-2,4-difluorobenzoic acid is sourced from PubChem (CID 102833620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).