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

C13H11BrFNO3 — CID 103266448

IUPAC5-[(3-bromo-4-fluoroanilino)methyl]-2-methylfuran-3-carboxylic acid
SMILESCc1oc(CNc2ccc(F)c(Br)c2)cc1C(=O)O
InChIInChI=1S/C13H11BrFNO3/c1-7-10(13(17)18)5-9(19-7)6-16-8-2-3-12(15)11(14)4-8/h2-5,16H,6H2,1H3,(H,17,18)
InChIKeyHJHSIUVBYBELDU-UHFFFAOYSA-N
MW328.14 g/mol
LogP3.80
Rot. Bonds4

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

5-[(3-bromo-4-fluoroanilino)methyl]-2-methylfuran-3-carboxylic acid (PubChem CID 103266448) has the molecular formula C13H11BrFNO3 and a molecular weight of 328.14 g/mol. Its IUPAC name is 5-[(3-bromo-4-fluoroanilino)methyl]-2-methylfuran-3-carboxylic acid.

Molecular Properties

Compound Name5-[(3-bromo-4-fluoroanilino)methyl]-2-methylfuran-3-carboxylic acid
PubChem CID103266448
Molecular FormulaC13H11BrFNO3
Molecular Weight328.14 g/mol
Exact Mass326.99
IUPAC Name5-[(3-bromo-4-fluoroanilino)methyl]-2-methylfuran-3-carboxylic acid
SMILESCc1oc(CNc2ccc(F)c(Br)c2)cc1C(=O)O
InChIInChI=1S/C13H11BrFNO3/c1-7-10(13(17)18)5-9(19-7)6-16-8-2-3-12(15)11(14)4-8/h2-5,16H,6H2,1H3,(H,17,18)
InChIKeyHJHSIUVBYBELDU-UHFFFAOYSA-N
XLogP3.80
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.14
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(5-chloro-2-fluoroanilino)methyl]-2-methylfuran-3-carboxylic acid
CID 103237912
5-[(4-ethylanilino)methyl]-2-methylfuran-3-carboxylic acid
CID 103235795
5-[(4-carbamoyl-3-methylanilino)methyl]-2-methylfuran-3-carboxylic acid
CID 81261708
5-[(2,3-dihydro-1H-inden-5-ylamino)methyl]-2-methylfuran-3-carboxylic acid
CID 103233603
5-[(2,6-dibromo-4-methylanilino)methyl]-2-methylfuran-3-carboxylic acid
CID 103236805
2-methyl-5-[(2,4,5-trifluoroanilino)methyl]furan-3-carboxylic acid
CID 103249556
5-[(1,3-benzothiazol-6-ylamino)methyl]-2-methylfuran-3-carboxylic acid
CID 107805894
5-[[(5-bromo-3-pyridinyl)amino]methyl]-2-methylfuran-3-carboxylic acid
CID 114222421
2-methyl-5-[(4-nitroanilino)methyl]furan-3-carboxylic acid
CID 61024313
5-[(2-bromo-6-chloro-4-fluoroanilino)methyl]-2-methylfuran-3-carboxylic acid
CID 107613488
5-[[(3,4-difluorophenyl)methylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 103244439
5-[[(2-fluorobenzoyl)amino]methyl]-2-methylfuran-3-carboxylic acid
CID 61025078

Frequently Asked Questions

What is the IUPAC name of 5-[(3-bromo-4-fluoroanilino)methyl]-2-methylfuran-3-carboxylic acid?
The IUPAC name of 5-[(3-bromo-4-fluoroanilino)methyl]-2-methylfuran-3-carboxylic acid (CID 103266448) is 5-[(3-bromo-4-fluoroanilino)methyl]-2-methylfuran-3-carboxylic acid.
What is the SMILES notation for 5-[(3-bromo-4-fluoroanilino)methyl]-2-methylfuran-3-carboxylic acid?
The canonical SMILES for 5-[(3-bromo-4-fluoroanilino)methyl]-2-methylfuran-3-carboxylic acid is Cc1oc(CNc2ccc(F)c(Br)c2)cc1C(=O)O.
What is the InChIKey of 5-[(3-bromo-4-fluoroanilino)methyl]-2-methylfuran-3-carboxylic acid?
The InChIKey is HJHSIUVBYBELDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrFNO3/c1-7-10(13(17)18)5-9(19-7)6-16-8-2-3-12(15)11(14)4-8/h2-5,16H,6H2,1H3,(H,17,18).
What are the key properties of 5-[(3-bromo-4-fluoroanilino)methyl]-2-methylfuran-3-carboxylic acid?
5-[(3-bromo-4-fluoroanilino)methyl]-2-methylfuran-3-carboxylic acid has a molecular weight of 328.14 g/mol, XLogP of 3.80, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-bromo-4-fluoroanilino)methyl]-2-methylfuran-3-carboxylic acid is sourced from PubChem (CID 103266448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).