5-[[4-bromo-2-(trifluoromethyl)anilino]methyl]furan-3-carboxylic acid

C13H9BrF3NO3 — CID 104608617

IUPAC5-[[4-bromo-2-(trifluoromethyl)anilino]methyl]furan-3-carboxylic acid
SMILESO=C(O)c1coc(CNc2ccc(Br)cc2C(F)(F)F)c1
InChIInChI=1S/C13H9BrF3NO3/c14-8-1-2-11(10(4-8)13(15,16)17)18-5-9-3-7(6-21-9)12(19)20/h1-4,6,18H,5H2,(H,19,20)
InChIKeyFSDYQGZBBWUNQV-UHFFFAOYSA-N
MW364.12 g/mol
LogP4.37
Rot. Bonds4

About 5-[[4-bromo-2-(trifluoromethyl)anilino]methyl]furan-3-carboxylic acid

5-[[4-bromo-2-(trifluoromethyl)anilino]methyl]furan-3-carboxylic acid (PubChem CID 104608617) has the molecular formula C13H9BrF3NO3 and a molecular weight of 364.12 g/mol. Its IUPAC name is 5-[[4-bromo-2-(trifluoromethyl)anilino]methyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name5-[[4-bromo-2-(trifluoromethyl)anilino]methyl]furan-3-carboxylic acid
PubChem CID104608617
Molecular FormulaC13H9BrF3NO3
Molecular Weight364.12 g/mol
Exact Mass362.97
IUPAC Name5-[[4-bromo-2-(trifluoromethyl)anilino]methyl]furan-3-carboxylic acid
SMILESO=C(O)c1coc(CNc2ccc(Br)cc2C(F)(F)F)c1
InChIInChI=1S/C13H9BrF3NO3/c14-8-1-2-11(10(4-8)13(15,16)17)18-5-9-3-7(6-21-9)12(19)20/h1-4,6,18H,5H2,(H,19,20)
InChIKeyFSDYQGZBBWUNQV-UHFFFAOYSA-N
XLogP4.37
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.12
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-[[2-chloro-6-(trifluoromethyl)anilino]methyl]furan-3-carboxylic acid
CID 104608151
5-[(2-bromo-4-cyanoanilino)methyl]furan-3-carboxylic acid
CID 104608453
N-benzyl-4-bromo-2-(trifluoromethyl)aniline
CID 60792374
5-[(2-bromo-4-nitroanilino)methyl]furan-3-carboxylic acid
CID 104608557
4-bromo-N-[(4-bromophenyl)methyl]-2-(trifluoromethyl)aniline
CID 60790630
5-[[(4-bromophenyl)methylamino]methyl]furan-3-carboxylic acid
CID 104608030
2-[[2-[4-bromo-2-(trifluoromethyl)anilino]acetyl]amino]acetic acid
CID 65484378
5-[(4-iodo-2-methylanilino)methyl]furan-3-carboxylic acid
CID 113432465
4-[[4-bromo-2-(trifluoromethyl)anilino]methyl]phenol
CID 60790628
5-[(2-methoxy-4-methylanilino)methyl]furan-3-carboxylic acid
CID 104608703
5-[(3-fluoro-2-methylanilino)methyl]furan-3-carboxylic acid
CID 104608807
5-[(4-fluoro-2-nitroanilino)methyl]furan-3-carboxylic acid
CID 104608316

Frequently Asked Questions

What is the IUPAC name of 5-[[4-bromo-2-(trifluoromethyl)anilino]methyl]furan-3-carboxylic acid?
The IUPAC name of 5-[[4-bromo-2-(trifluoromethyl)anilino]methyl]furan-3-carboxylic acid (CID 104608617) is 5-[[4-bromo-2-(trifluoromethyl)anilino]methyl]furan-3-carboxylic acid.
What is the SMILES notation for 5-[[4-bromo-2-(trifluoromethyl)anilino]methyl]furan-3-carboxylic acid?
The canonical SMILES for 5-[[4-bromo-2-(trifluoromethyl)anilino]methyl]furan-3-carboxylic acid is O=C(O)c1coc(CNc2ccc(Br)cc2C(F)(F)F)c1.
What is the InChIKey of 5-[[4-bromo-2-(trifluoromethyl)anilino]methyl]furan-3-carboxylic acid?
The InChIKey is FSDYQGZBBWUNQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrF3NO3/c14-8-1-2-11(10(4-8)13(15,16)17)18-5-9-3-7(6-21-9)12(19)20/h1-4,6,18H,5H2,(H,19,20).
What are the key properties of 5-[[4-bromo-2-(trifluoromethyl)anilino]methyl]furan-3-carboxylic acid?
5-[[4-bromo-2-(trifluoromethyl)anilino]methyl]furan-3-carboxylic acid has a molecular weight of 364.12 g/mol, XLogP of 4.37, 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-(trifluoromethyl)anilino]methyl]furan-3-carboxylic acid is sourced from PubChem (CID 104608617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).