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

C13H9BrF3NO3 — CID 103252433

IUPAC3-[[3-bromo-5-(trifluoromethyl)anilino]methyl]furan-2-carboxylic acid
SMILESO=C(O)c1occc1CNc1cc(Br)cc(C(F)(F)F)c1
InChIInChI=1S/C13H9BrF3NO3/c14-9-3-8(13(15,16)17)4-10(5-9)18-6-7-1-2-21-11(7)12(19)20/h1-5,18H,6H2,(H,19,20)
InChIKeyYWRZQTQTRPQGMW-UHFFFAOYSA-N
MW364.12 g/mol
LogP4.37
Rot. Bonds4

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

3-[[3-bromo-5-(trifluoromethyl)anilino]methyl]furan-2-carboxylic acid (PubChem CID 103252433) has the molecular formula C13H9BrF3NO3 and a molecular weight of 364.12 g/mol. Its IUPAC name is 3-[[3-bromo-5-(trifluoromethyl)anilino]methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name3-[[3-bromo-5-(trifluoromethyl)anilino]methyl]furan-2-carboxylic acid
PubChem CID103252433
Molecular FormulaC13H9BrF3NO3
Molecular Weight364.12 g/mol
Exact Mass362.97
IUPAC Name3-[[3-bromo-5-(trifluoromethyl)anilino]methyl]furan-2-carboxylic acid
SMILESO=C(O)c1occc1CNc1cc(Br)cc(C(F)(F)F)c1
InChIInChI=1S/C13H9BrF3NO3/c14-9-3-8(13(15,16)17)4-10(5-9)18-6-7-1-2-21-11(7)12(19)20/h1-5,18H,6H2,(H,19,20)
InChIKeyYWRZQTQTRPQGMW-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

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-[[3-bromo-5-(trifluoromethyl)anilino]methyl]-4-fluorophenol
CID 107694465
N-[(2-aminophenyl)methyl]-3-bromo-5-(trifluoromethyl)aniline
CID 66418278
2-[[3-bromo-5-(trifluoromethyl)anilino]methyl]-6-fluorophenol
CID 115951715
3-[(5-bromo-2,4-difluoroanilino)methyl]furan-2-carboxylic acid
CID 103268896
3-bromo-N-[(5-bromothiophen-2-yl)methyl]-5-(trifluoromethyl)aniline
CID 65491992
6-[3-bromo-5-(trifluoromethyl)anilino]hexanoic acid
CID 65489628
3-[[(4-bromophenyl)methylamino]methyl]furan-2-carboxylic acid
CID 103234932
methyl 2-[3-bromo-5-(trifluoromethyl)anilino]acetate
CID 65489624
3-bromo-N-[(5-ethylthiophen-2-yl)methyl]-5-(trifluoromethyl)aniline
CID 65489813
3-[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methyl]furan-2-carboxylic acid
CID 103232395

Frequently Asked Questions

What is the IUPAC name of 3-[[3-bromo-5-(trifluoromethyl)anilino]methyl]furan-2-carboxylic acid?
The IUPAC name of 3-[[3-bromo-5-(trifluoromethyl)anilino]methyl]furan-2-carboxylic acid (CID 103252433) is 3-[[3-bromo-5-(trifluoromethyl)anilino]methyl]furan-2-carboxylic acid.
What is the SMILES notation for 3-[[3-bromo-5-(trifluoromethyl)anilino]methyl]furan-2-carboxylic acid?
The canonical SMILES for 3-[[3-bromo-5-(trifluoromethyl)anilino]methyl]furan-2-carboxylic acid is O=C(O)c1occc1CNc1cc(Br)cc(C(F)(F)F)c1.
What is the InChIKey of 3-[[3-bromo-5-(trifluoromethyl)anilino]methyl]furan-2-carboxylic acid?
The InChIKey is YWRZQTQTRPQGMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrF3NO3/c14-9-3-8(13(15,16)17)4-10(5-9)18-6-7-1-2-21-11(7)12(19)20/h1-5,18H,6H2,(H,19,20).
What are the key properties of 3-[[3-bromo-5-(trifluoromethyl)anilino]methyl]furan-2-carboxylic acid?
3-[[3-bromo-5-(trifluoromethyl)anilino]methyl]furan-2-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 3-[[3-bromo-5-(trifluoromethyl)anilino]methyl]furan-2-carboxylic acid is sourced from PubChem (CID 103252433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).