4-[(4-bromo-3-chloroanilino)methyl]-5-methylfuran-2-carboxylic acid

C13H11BrClNO3 — CID 107613573

IUPAC4-[(4-bromo-3-chloroanilino)methyl]-5-methylfuran-2-carboxylic acid
SMILESCc1oc(C(=O)O)cc1CNc1ccc(Br)c(Cl)c1
InChIInChI=1S/C13H11BrClNO3/c1-7-8(4-12(19-7)13(17)18)6-16-9-2-3-10(14)11(15)5-9/h2-5,16H,6H2,1H3,(H,17,18)
InChIKeyDBDKMDUHZVNUMN-UHFFFAOYSA-N
MW344.59 g/mol
LogP4.31
Rot. Bonds4

About 4-[(4-bromo-3-chloroanilino)methyl]-5-methylfuran-2-carboxylic acid

4-[(4-bromo-3-chloroanilino)methyl]-5-methylfuran-2-carboxylic acid (PubChem CID 107613573) has the molecular formula C13H11BrClNO3 and a molecular weight of 344.59 g/mol. Its IUPAC name is 4-[(4-bromo-3-chloroanilino)methyl]-5-methylfuran-2-carboxylic acid.

Molecular Properties

Compound Name4-[(4-bromo-3-chloroanilino)methyl]-5-methylfuran-2-carboxylic acid
PubChem CID107613573
Molecular FormulaC13H11BrClNO3
Molecular Weight344.59 g/mol
Exact Mass342.96
IUPAC Name4-[(4-bromo-3-chloroanilino)methyl]-5-methylfuran-2-carboxylic acid
SMILESCc1oc(C(=O)O)cc1CNc1ccc(Br)c(Cl)c1
InChIInChI=1S/C13H11BrClNO3/c1-7-8(4-12(19-7)13(17)18)6-16-9-2-3-10(14)11(15)5-9/h2-5,16H,6H2,1H3,(H,17,18)
InChIKeyDBDKMDUHZVNUMN-UHFFFAOYSA-N
XLogP4.31
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.59
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(4-bromo-3-iodoanilino)methyl]-5-methylfuran-2-carboxylic acid
CID 114260642
4-[(3-bromo-4-methylanilino)methyl]-5-methylfuran-2-carboxylic acid
CID 103251369
4-[(1,3-benzodioxol-5-ylamino)methyl]-5-methylfuran-2-carboxylic acid
CID 103235066
4-[(2-bromo-5-methoxyanilino)methyl]-5-methylfuran-2-carboxylic acid
CID 103252633
methyl 4-[(4-bromo-3-chloroanilino)methyl]benzoate
CID 103601527
2-[4-[(4-bromo-3-chlorophenyl)methylamino]phenyl]-N-methylacetamide
CID 102975677
4-[(3-ethoxyanilino)methyl]-5-methylfuran-2-carboxylic acid
CID 103245688
4-bromo-3-chloro-N-[(2-chloro-4-methylphenyl)methyl]aniline
CID 107619896
4-[(2-chloro-4-cyanoanilino)methyl]-5-methylfuran-2-carboxylic acid
CID 107808922
4-[(2,6-diethylanilino)methyl]-5-methylfuran-2-carboxylic acid
CID 103248273
4-[(2,5-dimethylanilino)methyl]-5-methylfuran-2-carboxylic acid
CID 103234879
4-chloro-5-methylfuran-2-carboxylic acid
CID 81446002

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromo-3-chloroanilino)methyl]-5-methylfuran-2-carboxylic acid?
The IUPAC name of 4-[(4-bromo-3-chloroanilino)methyl]-5-methylfuran-2-carboxylic acid (CID 107613573) is 4-[(4-bromo-3-chloroanilino)methyl]-5-methylfuran-2-carboxylic acid.
What is the SMILES notation for 4-[(4-bromo-3-chloroanilino)methyl]-5-methylfuran-2-carboxylic acid?
The canonical SMILES for 4-[(4-bromo-3-chloroanilino)methyl]-5-methylfuran-2-carboxylic acid is Cc1oc(C(=O)O)cc1CNc1ccc(Br)c(Cl)c1.
What is the InChIKey of 4-[(4-bromo-3-chloroanilino)methyl]-5-methylfuran-2-carboxylic acid?
The InChIKey is DBDKMDUHZVNUMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrClNO3/c1-7-8(4-12(19-7)13(17)18)6-16-9-2-3-10(14)11(15)5-9/h2-5,16H,6H2,1H3,(H,17,18).
What are the key properties of 4-[(4-bromo-3-chloroanilino)methyl]-5-methylfuran-2-carboxylic acid?
4-[(4-bromo-3-chloroanilino)methyl]-5-methylfuran-2-carboxylic acid has a molecular weight of 344.59 g/mol, XLogP of 4.31, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromo-3-chloroanilino)methyl]-5-methylfuran-2-carboxylic acid is sourced from PubChem (CID 107613573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).