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

C13H9ClF3NO3 — CID 116699158

IUPAC5-[[3-chloro-5-(trifluoromethyl)anilino]methyl]furan-2-carboxylic acid
SMILESO=C(O)c1ccc(CNc2cc(Cl)cc(C(F)(F)F)c2)o1
InChIInChI=1S/C13H9ClF3NO3/c14-8-3-7(13(15,16)17)4-9(5-8)18-6-10-1-2-11(21-10)12(19)20/h1-5,18H,6H2,(H,19,20)
InChIKeyDLLBBDQLOLXXNE-UHFFFAOYSA-N
MW319.67 g/mol
LogP4.26
Rot. Bonds4

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

5-[[3-chloro-5-(trifluoromethyl)anilino]methyl]furan-2-carboxylic acid (PubChem CID 116699158) has the molecular formula C13H9ClF3NO3 and a molecular weight of 319.67 g/mol. Its IUPAC name is 5-[[3-chloro-5-(trifluoromethyl)anilino]methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[[3-chloro-5-(trifluoromethyl)anilino]methyl]furan-2-carboxylic acid
PubChem CID116699158
Molecular FormulaC13H9ClF3NO3
Molecular Weight319.67 g/mol
Exact Mass319.02
IUPAC Name5-[[3-chloro-5-(trifluoromethyl)anilino]methyl]furan-2-carboxylic acid
SMILESO=C(O)c1ccc(CNc2cc(Cl)cc(C(F)(F)F)c2)o1
InChIInChI=1S/C13H9ClF3NO3/c14-8-3-7(13(15,16)17)4-9(5-8)18-6-10-1-2-11(21-10)12(19)20/h1-5,18H,6H2,(H,19,20)
InChIKeyDLLBBDQLOLXXNE-UHFFFAOYSA-N
XLogP4.26
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.67
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-[[2-chloro-5-(trifluoromethyl)anilino]methyl]furan-2-carboxylic acid
CID 63316809
5-[[3-chloro-5-(trifluoromethyl)anilino]methyl]thiophene-3-carboxylic acid
CID 116698869
3-chloro-N-[(4-fluorophenyl)methyl]-5-(trifluoromethyl)aniline
CID 116699138
5-[(4-bromo-3,5-dimethylanilino)methyl]furan-2-carboxylic acid
CID 107572270
4-[[3-chloro-5-(trifluoromethyl)anilino]methyl]benzonitrile
CID 116699139
5-[[[2-(3-chlorophenyl)-2-methylpropanoyl]amino]methyl]furan-2-carboxylic acid
CID 119245730
5-[[3-(trifluoromethyl)phenyl]methyl]furan-2-carboxylic acid
CID 90399964
5-[(4-benzylanilino)methyl]furan-2-carboxylic acid
CID 10018085
5-[[3-(hydroxymethyl)anilino]methyl]furan-2-carboxylic acid
CID 63316697
N-[(4-bromo-3-methylphenyl)methyl]-3-chloro-5-(trifluoromethyl)aniline
CID 116698872
5-[[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]methyl]furan-2-carboxylic acid
CID 119246277
5-[(thiophen-3-ylamino)methyl]furan-2-carboxylic acid
CID 66350799

Frequently Asked Questions

What is the IUPAC name of 5-[[3-chloro-5-(trifluoromethyl)anilino]methyl]furan-2-carboxylic acid?
The IUPAC name of 5-[[3-chloro-5-(trifluoromethyl)anilino]methyl]furan-2-carboxylic acid (CID 116699158) is 5-[[3-chloro-5-(trifluoromethyl)anilino]methyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[[3-chloro-5-(trifluoromethyl)anilino]methyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[[3-chloro-5-(trifluoromethyl)anilino]methyl]furan-2-carboxylic acid is O=C(O)c1ccc(CNc2cc(Cl)cc(C(F)(F)F)c2)o1.
What is the InChIKey of 5-[[3-chloro-5-(trifluoromethyl)anilino]methyl]furan-2-carboxylic acid?
The InChIKey is DLLBBDQLOLXXNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClF3NO3/c14-8-3-7(13(15,16)17)4-9(5-8)18-6-10-1-2-11(21-10)12(19)20/h1-5,18H,6H2,(H,19,20).
What are the key properties of 5-[[3-chloro-5-(trifluoromethyl)anilino]methyl]furan-2-carboxylic acid?
5-[[3-chloro-5-(trifluoromethyl)anilino]methyl]furan-2-carboxylic acid has a molecular weight of 319.67 g/mol, XLogP of 4.26, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-chloro-5-(trifluoromethyl)anilino]methyl]furan-2-carboxylic acid is sourced from PubChem (CID 116699158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).