5-[(2,3,5,6-tetrafluoroanilino)methyl]furan-2-carboxylic acid

C12H7F4NO3 — CID 107644110

IUPAC5-[(2,3,5,6-tetrafluoroanilino)methyl]furan-2-carboxylic acid
SMILESO=C(O)c1ccc(CNc2c(F)c(F)cc(F)c2F)o1
InChIInChI=1S/C12H7F4NO3/c13-6-3-7(14)10(16)11(9(6)15)17-4-5-1-2-8(20-5)12(18)19/h1-3,17H,4H2,(H,18,19)
InChIKeySUJMNYSAGVXVHL-UHFFFAOYSA-N
MW289.18 g/mol
LogP3.15
Rot. Bonds4

About 5-[(2,3,5,6-tetrafluoroanilino)methyl]furan-2-carboxylic acid

5-[(2,3,5,6-tetrafluoroanilino)methyl]furan-2-carboxylic acid (PubChem CID 107644110) has the molecular formula C12H7F4NO3 and a molecular weight of 289.18 g/mol. Its IUPAC name is 5-[(2,3,5,6-tetrafluoroanilino)methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[(2,3,5,6-tetrafluoroanilino)methyl]furan-2-carboxylic acid
PubChem CID107644110
Molecular FormulaC12H7F4NO3
Molecular Weight289.18 g/mol
Exact Mass289.04
IUPAC Name5-[(2,3,5,6-tetrafluoroanilino)methyl]furan-2-carboxylic acid
SMILESO=C(O)c1ccc(CNc2c(F)c(F)cc(F)c2F)o1
InChIInChI=1S/C12H7F4NO3/c13-6-3-7(14)10(16)11(9(6)15)17-4-5-1-2-8(20-5)12(18)19/h1-3,17H,4H2,(H,18,19)
InChIKeySUJMNYSAGVXVHL-UHFFFAOYSA-N
XLogP3.15
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.18
LogP ≤ 53.15
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-[(2,3,5,6-tetrafluoroanilino)methyl]furan-2-yl]methanol
CID 107643965
5-[(4-bromo-2,5-difluoroanilino)methyl]furan-2-carboxylic acid
CID 107609997
5-[(2,6-dimethylanilino)methyl]furan-2-carboxylic acid
CID 82096130
5-[(4-bromo-2,6-dimethylanilino)methyl]furan-2-carboxylic acid
CID 55205653
5-[(4-benzylanilino)methyl]furan-2-carboxylic acid
CID 10018085
5-[(2,3,5,6-tetrafluoroanilino)methyl]thiophene-3-carboxylic acid
CID 107643616
5-[(5-bromo-4-fluoro-2-nitroanilino)methyl]furan-2-carboxylic acid
CID 116736666
5-[[3-(hydroxymethyl)anilino]methyl]furan-2-carboxylic acid
CID 63316697
5-[(4-bromo-3,5-dimethylanilino)methyl]furan-2-carboxylic acid
CID 107572270
5-(fluoromethyl)furan-2-carboxylic acid
CID 18507676
5-[[1-(3,4-difluorophenyl)ethylamino]methyl]furan-2-carboxylic acid
CID 63316735
2,3,5,6-tetrafluoro-N-[(4-nitrophenyl)methyl]aniline
CID 107643575

Frequently Asked Questions

What is the IUPAC name of 5-[(2,3,5,6-tetrafluoroanilino)methyl]furan-2-carboxylic acid?
The IUPAC name of 5-[(2,3,5,6-tetrafluoroanilino)methyl]furan-2-carboxylic acid (CID 107644110) is 5-[(2,3,5,6-tetrafluoroanilino)methyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[(2,3,5,6-tetrafluoroanilino)methyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[(2,3,5,6-tetrafluoroanilino)methyl]furan-2-carboxylic acid is O=C(O)c1ccc(CNc2c(F)c(F)cc(F)c2F)o1.
What is the InChIKey of 5-[(2,3,5,6-tetrafluoroanilino)methyl]furan-2-carboxylic acid?
The InChIKey is SUJMNYSAGVXVHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7F4NO3/c13-6-3-7(14)10(16)11(9(6)15)17-4-5-1-2-8(20-5)12(18)19/h1-3,17H,4H2,(H,18,19).
What are the key properties of 5-[(2,3,5,6-tetrafluoroanilino)methyl]furan-2-carboxylic acid?
5-[(2,3,5,6-tetrafluoroanilino)methyl]furan-2-carboxylic acid has a molecular weight of 289.18 g/mol, XLogP of 3.15, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,3,5,6-tetrafluoroanilino)methyl]furan-2-carboxylic acid is sourced from PubChem (CID 107644110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).