3-[(5-bromo-2,4-difluoroanilino)methyl]furan-2-carboxylic acid

C12H8BrF2NO3 — CID 103268896

IUPAC3-[(5-bromo-2,4-difluoroanilino)methyl]furan-2-carboxylic acid
SMILESO=C(O)c1occc1CNc1cc(Br)c(F)cc1F
InChIInChI=1S/C12H8BrF2NO3/c13-7-3-10(9(15)4-8(7)14)16-5-6-1-2-19-11(6)12(17)18/h1-4,16H,5H2,(H,17,18)
InChIKeyHIIDEHICPNHUPW-UHFFFAOYSA-N
MW332.10 g/mol
LogP3.63
Rot. Bonds4

About 3-[(5-bromo-2,4-difluoroanilino)methyl]furan-2-carboxylic acid

3-[(5-bromo-2,4-difluoroanilino)methyl]furan-2-carboxylic acid (PubChem CID 103268896) has the molecular formula C12H8BrF2NO3 and a molecular weight of 332.10 g/mol. Its IUPAC name is 3-[(5-bromo-2,4-difluoroanilino)methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name3-[(5-bromo-2,4-difluoroanilino)methyl]furan-2-carboxylic acid
PubChem CID103268896
Molecular FormulaC12H8BrF2NO3
Molecular Weight332.10 g/mol
Exact Mass330.97
IUPAC Name3-[(5-bromo-2,4-difluoroanilino)methyl]furan-2-carboxylic acid
SMILESO=C(O)c1occc1CNc1cc(Br)c(F)cc1F
InChIInChI=1S/C12H8BrF2NO3/c13-7-3-10(9(15)4-8(7)14)16-5-6-1-2-19-11(6)12(17)18/h1-4,16H,5H2,(H,17,18)
InChIKeyHIIDEHICPNHUPW-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

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[(5-bromo-2,4-difluoroanilino)methyl]furan-2-carboxylate
CID 102853126
3-[(2-fluoro-5-methylanilino)methyl]furan-2-carboxylic acid
CID 103236587
3-[(2-fluoroanilino)methyl]furan-2-carboxylic acid
CID 103235449
5-[(5-bromo-2,4-difluoroanilino)methyl]thiophene-2-carboxylic acid
CID 103268902
3-[(4-bromo-2,6-dimethylanilino)methyl]furan-2-carboxylic acid
CID 103235408
3-[(3-bromo-4-methylanilino)methyl]furan-2-carboxylic acid
CID 103251357
2-[(4-bromo-2,5-difluoroanilino)methyl]benzoic acid
CID 107613444
3-[(naphthalen-1-ylamino)methyl]furan-2-carboxylic acid
CID 103231526
3-[(4-bromo-2-chloro-5-fluorophenoxy)methyl]furan-2-carboxylic acid
CID 114270890
3-[[3-bromo-5-(trifluoromethyl)anilino]methyl]furan-2-carboxylic acid
CID 103252433
3-[(2-chloro-5-methoxyanilino)methyl]furan-2-carboxylic acid
CID 103243582
3-[(2,6-diethylanilino)methyl]furan-2-carboxylic acid
CID 103248262

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-2,4-difluoroanilino)methyl]furan-2-carboxylic acid?
The IUPAC name of 3-[(5-bromo-2,4-difluoroanilino)methyl]furan-2-carboxylic acid (CID 103268896) is 3-[(5-bromo-2,4-difluoroanilino)methyl]furan-2-carboxylic acid.
What is the SMILES notation for 3-[(5-bromo-2,4-difluoroanilino)methyl]furan-2-carboxylic acid?
The canonical SMILES for 3-[(5-bromo-2,4-difluoroanilino)methyl]furan-2-carboxylic acid is O=C(O)c1occc1CNc1cc(Br)c(F)cc1F.
What is the InChIKey of 3-[(5-bromo-2,4-difluoroanilino)methyl]furan-2-carboxylic acid?
The InChIKey is HIIDEHICPNHUPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrF2NO3/c13-7-3-10(9(15)4-8(7)14)16-5-6-1-2-19-11(6)12(17)18/h1-4,16H,5H2,(H,17,18).
What are the key properties of 3-[(5-bromo-2,4-difluoroanilino)methyl]furan-2-carboxylic acid?
3-[(5-bromo-2,4-difluoroanilino)methyl]furan-2-carboxylic 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 3-[(5-bromo-2,4-difluoroanilino)methyl]furan-2-carboxylic acid is sourced from PubChem (CID 103268896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).