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

C12H8BrF2NO3 — CID 43737114

IUPAC5-[(5-bromofuran-2-yl)methylamino]-2,4-difluorobenzoic acid
SMILESO=C(O)c1cc(NCc2ccc(Br)o2)c(F)cc1F
InChIInChI=1S/C12H8BrF2NO3/c13-11-2-1-6(19-11)5-16-10-3-7(12(17)18)8(14)4-9(10)15/h1-4,16H,5H2,(H,17,18)
InChIKeyLKWLAMSCAHBALJ-UHFFFAOYSA-N
MW332.10 g/mol
LogP3.63
Rot. Bonds4

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

5-[(5-bromofuran-2-yl)methylamino]-2,4-difluorobenzoic acid (PubChem CID 43737114) has the molecular formula C12H8BrF2NO3 and a molecular weight of 332.10 g/mol. Its IUPAC name is 5-[(5-bromofuran-2-yl)methylamino]-2,4-difluorobenzoic acid.

Molecular Properties

Compound Name5-[(5-bromofuran-2-yl)methylamino]-2,4-difluorobenzoic acid
PubChem CID43737114
Molecular FormulaC12H8BrF2NO3
Molecular Weight332.10 g/mol
Exact Mass330.97
IUPAC Name5-[(5-bromofuran-2-yl)methylamino]-2,4-difluorobenzoic acid
SMILESO=C(O)c1cc(NCc2ccc(Br)o2)c(F)cc1F
InChIInChI=1S/C12H8BrF2NO3/c13-11-2-1-6(19-11)5-16-10-3-7(12(17)18)8(14)4-9(10)15/h1-4,16H,5H2,(H,17,18)
InChIKeyLKWLAMSCAHBALJ-UHFFFAOYSA-N
XLogP3.63
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.10
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-N-[(5-bromofuran-2-yl)methyl]-2,5-difluoroaniline
CID 107609488
5-bromo-N-[(5-bromofuran-2-yl)methyl]-2-fluoroaniline
CID 43555430
5-[(4,5-dibromothiophen-2-yl)methylamino]-2,4-difluorobenzoic acid
CID 102833620
3-[(5-bromofuran-2-yl)methylamino]-2-methylbenzoic acid
CID 43737265
5-[(4-bromo-2,5-difluoroanilino)methyl]furan-2-carboxylic acid
CID 107609997
N-[(5-bromofuran-2-yl)methyl]-4-chloro-2-fluoroaniline
CID 43716493
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-ethylthiophen-2-yl)methylamino]-2,4-difluorobenzoic acid
CID 62346258
methyl 2-[(5-bromofuran-2-yl)methylamino]-4-fluorobenzoate
CID 43735182
5-(ethylamino)-2,4-difluorobenzoic acid
CID 43737186
2-methyl-5-[(2,4,5-trifluoroanilino)methyl]furan-3-carboxylic acid
CID 103249556

Frequently Asked Questions

What is the IUPAC name of 5-[(5-bromofuran-2-yl)methylamino]-2,4-difluorobenzoic acid?
The IUPAC name of 5-[(5-bromofuran-2-yl)methylamino]-2,4-difluorobenzoic acid (CID 43737114) is 5-[(5-bromofuran-2-yl)methylamino]-2,4-difluorobenzoic acid.
What is the SMILES notation for 5-[(5-bromofuran-2-yl)methylamino]-2,4-difluorobenzoic acid?
The canonical SMILES for 5-[(5-bromofuran-2-yl)methylamino]-2,4-difluorobenzoic acid is O=C(O)c1cc(NCc2ccc(Br)o2)c(F)cc1F.
What is the InChIKey of 5-[(5-bromofuran-2-yl)methylamino]-2,4-difluorobenzoic acid?
The InChIKey is LKWLAMSCAHBALJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrF2NO3/c13-11-2-1-6(19-11)5-16-10-3-7(12(17)18)8(14)4-9(10)15/h1-4,16H,5H2,(H,17,18).
What are the key properties of 5-[(5-bromofuran-2-yl)methylamino]-2,4-difluorobenzoic acid?
5-[(5-bromofuran-2-yl)methylamino]-2,4-difluorobenzoic acid has a molecular weight of 332.10 g/mol, XLogP of 3.63, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-bromofuran-2-yl)methylamino]-2,4-difluorobenzoic acid is sourced from PubChem (CID 43737114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).