2-[(2,3,5-trifluoroanilino)methyl]furan-3-carboxylic acid

C12H8F3NO3 — CID 103249632

IUPAC2-[(2,3,5-trifluoroanilino)methyl]furan-3-carboxylic acid
SMILESO=C(O)c1ccoc1CNc1cc(F)cc(F)c1F
InChIInChI=1S/C12H8F3NO3/c13-6-3-8(14)11(15)9(4-6)16-5-10-7(12(17)18)1-2-19-10/h1-4,16H,5H2,(H,17,18)
InChIKeyGIPUMCCSHUVGTH-UHFFFAOYSA-N
MW271.19 g/mol
LogP3.01
Rot. Bonds4

About 2-[(2,3,5-trifluoroanilino)methyl]furan-3-carboxylic acid

2-[(2,3,5-trifluoroanilino)methyl]furan-3-carboxylic acid (PubChem CID 103249632) has the molecular formula C12H8F3NO3 and a molecular weight of 271.19 g/mol. Its IUPAC name is 2-[(2,3,5-trifluoroanilino)methyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name2-[(2,3,5-trifluoroanilino)methyl]furan-3-carboxylic acid
PubChem CID103249632
Molecular FormulaC12H8F3NO3
Molecular Weight271.19 g/mol
Exact Mass271.05
IUPAC Name2-[(2,3,5-trifluoroanilino)methyl]furan-3-carboxylic acid
SMILESO=C(O)c1ccoc1CNc1cc(F)cc(F)c1F
InChIInChI=1S/C12H8F3NO3/c13-6-3-8(14)11(15)9(4-6)16-5-10-7(12(17)18)1-2-19-10/h1-4,16H,5H2,(H,17,18)
InChIKeyGIPUMCCSHUVGTH-UHFFFAOYSA-N
XLogP3.01
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.19
LogP ≤ 53.01
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

2-[(3-chloro-2-fluoroanilino)methyl]furan-3-carboxylic acid
CID 103236435
2-[(2-bromo-5-chloroanilino)methyl]furan-3-carboxylic acid
CID 103259571
2-[(2-bromo-4-methylanilino)methyl]furan-3-carboxylic acid
CID 103231652
2-[[2-(dimethylamino)anilino]methyl]furan-3-carboxylic acid
CID 106760141
2-[(4-iodoanilino)methyl]furan-3-carboxylic acid
CID 103236756
2-[(5-bromo-2-methoxyanilino)methyl]furan-3-carboxylic acid
CID 103247626
2-(2,3,5-trifluoroanilino)benzoic acid
CID 62813738
2-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]furan-3-carboxylic acid
CID 106178210
2-[(2-hydroxyethylamino)methyl]furan-3-carboxylic acid
CID 103238234
2-[(3-bromo-5-fluorophenoxy)methyl]furan-3-carboxylic acid
CID 81322665
N-[(2,4-difluorophenyl)methyl]-2,3,5-trifluoroaniline
CID 55118690
2-[(3-propan-2-ylanilino)methyl]furan-3-carboxylic acid
CID 103236549

Frequently Asked Questions

What is the IUPAC name of 2-[(2,3,5-trifluoroanilino)methyl]furan-3-carboxylic acid?
The IUPAC name of 2-[(2,3,5-trifluoroanilino)methyl]furan-3-carboxylic acid (CID 103249632) is 2-[(2,3,5-trifluoroanilino)methyl]furan-3-carboxylic acid.
What is the SMILES notation for 2-[(2,3,5-trifluoroanilino)methyl]furan-3-carboxylic acid?
The canonical SMILES for 2-[(2,3,5-trifluoroanilino)methyl]furan-3-carboxylic acid is O=C(O)c1ccoc1CNc1cc(F)cc(F)c1F.
What is the InChIKey of 2-[(2,3,5-trifluoroanilino)methyl]furan-3-carboxylic acid?
The InChIKey is GIPUMCCSHUVGTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F3NO3/c13-6-3-8(14)11(15)9(4-6)16-5-10-7(12(17)18)1-2-19-10/h1-4,16H,5H2,(H,17,18).
What are the key properties of 2-[(2,3,5-trifluoroanilino)methyl]furan-3-carboxylic acid?
2-[(2,3,5-trifluoroanilino)methyl]furan-3-carboxylic acid has a molecular weight of 271.19 g/mol, XLogP of 3.01, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,3,5-trifluoroanilino)methyl]furan-3-carboxylic acid is sourced from PubChem (CID 103249632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).