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

C12H8BrF2NO3 — CID 107609997

IUPAC5-[(4-bromo-2,5-difluoroanilino)methyl]furan-2-carboxylic acid
SMILESO=C(O)c1ccc(CNc2cc(F)c(Br)cc2F)o1
InChIInChI=1S/C12H8BrF2NO3/c13-7-3-9(15)10(4-8(7)14)16-5-6-1-2-11(19-6)12(17)18/h1-4,16H,5H2,(H,17,18)
InChIKeyLJNCCKCXEGBIIT-UHFFFAOYSA-N
MW332.10 g/mol
LogP3.63
Rot. Bonds4

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

5-[(4-bromo-2,5-difluoroanilino)methyl]furan-2-carboxylic acid (PubChem CID 107609997) has the molecular formula C12H8BrF2NO3 and a molecular weight of 332.10 g/mol. Its IUPAC name is 5-[(4-bromo-2,5-difluoroanilino)methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[(4-bromo-2,5-difluoroanilino)methyl]furan-2-carboxylic acid
PubChem CID107609997
Molecular FormulaC12H8BrF2NO3
Molecular Weight332.10 g/mol
Exact Mass330.97
IUPAC Name5-[(4-bromo-2,5-difluoroanilino)methyl]furan-2-carboxylic acid
SMILESO=C(O)c1ccc(CNc2cc(F)c(Br)cc2F)o1
InChIInChI=1S/C12H8BrF2NO3/c13-7-3-9(15)10(4-8(7)14)16-5-6-1-2-11(19-6)12(17)18/h1-4,16H,5H2,(H,17,18)
InChIKeyLJNCCKCXEGBIIT-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

5-[(5-bromo-4-fluoro-2-nitroanilino)methyl]furan-2-carboxylic acid
CID 116736666
4-bromo-N-[(5-bromofuran-2-yl)methyl]-2,5-difluoroaniline
CID 107609488
5-[(2,3,5,6-tetrafluoroanilino)methyl]furan-2-carboxylic acid
CID 107644110
5-[(5-bromofuran-2-yl)methylamino]-2,4-difluorobenzoic acid
CID 43737114
5-[(4-bromo-3,5-dimethylanilino)methyl]furan-2-carboxylic acid
CID 107572270
2-[(4-bromo-2,5-difluoroanilino)methyl]benzoic acid
CID 107613444
5-[(4-bromo-2,6-dimethylanilino)methyl]furan-2-carboxylic acid
CID 55205653
5-[(3-bromo-4-fluorophenoxy)methyl]furan-2-carboxylic acid
CID 83233800
5-[(5-bromo-2,4-difluoroanilino)methyl]thiophene-2-carboxylic acid
CID 103268902
5-[[2-chloro-5-(trifluoromethyl)anilino]methyl]furan-2-carboxylic acid
CID 63316809
5-[[(3-bromoquinolin-8-yl)amino]methyl]furan-2-carboxylic acid
CID 116783544
5-[[(6-bromo-3-pyridinyl)amino]methyl]furan-2-carboxylic acid
CID 114051655

Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromo-2,5-difluoroanilino)methyl]furan-2-carboxylic acid?
The IUPAC name of 5-[(4-bromo-2,5-difluoroanilino)methyl]furan-2-carboxylic acid (CID 107609997) is 5-[(4-bromo-2,5-difluoroanilino)methyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[(4-bromo-2,5-difluoroanilino)methyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[(4-bromo-2,5-difluoroanilino)methyl]furan-2-carboxylic acid is O=C(O)c1ccc(CNc2cc(F)c(Br)cc2F)o1.
What is the InChIKey of 5-[(4-bromo-2,5-difluoroanilino)methyl]furan-2-carboxylic acid?
The InChIKey is LJNCCKCXEGBIIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrF2NO3/c13-7-3-9(15)10(4-8(7)14)16-5-6-1-2-11(19-6)12(17)18/h1-4,16H,5H2,(H,17,18).
What are the key properties of 5-[(4-bromo-2,5-difluoroanilino)methyl]furan-2-carboxylic acid?
5-[(4-bromo-2,5-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 5-[(4-bromo-2,5-difluoroanilino)methyl]furan-2-carboxylic acid is sourced from PubChem (CID 107609997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).