5-[[4-(trifluoromethoxy)anilino]methyl]furan-3-carboxylic acid

C13H10F3NO4 — CID 104607970

IUPAC5-[[4-(trifluoromethoxy)anilino]methyl]furan-3-carboxylic acid
SMILESO=C(O)c1coc(CNc2ccc(OC(F)(F)F)cc2)c1
InChIInChI=1S/C13H10F3NO4/c14-13(15,16)21-10-3-1-9(2-4-10)17-6-11-5-8(7-20-11)12(18)19/h1-5,7,17H,6H2,(H,18,19)
InChIKeyXDMSLCQQVMFKSA-UHFFFAOYSA-N
MW301.22 g/mol
LogP3.49
Rot. Bonds5

About 5-[[4-(trifluoromethoxy)anilino]methyl]furan-3-carboxylic acid

5-[[4-(trifluoromethoxy)anilino]methyl]furan-3-carboxylic acid (PubChem CID 104607970) has the molecular formula C13H10F3NO4 and a molecular weight of 301.22 g/mol. Its IUPAC name is 5-[[4-(trifluoromethoxy)anilino]methyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name5-[[4-(trifluoromethoxy)anilino]methyl]furan-3-carboxylic acid
PubChem CID104607970
Molecular FormulaC13H10F3NO4
Molecular Weight301.22 g/mol
Exact Mass301.06
IUPAC Name5-[[4-(trifluoromethoxy)anilino]methyl]furan-3-carboxylic acid
SMILESO=C(O)c1coc(CNc2ccc(OC(F)(F)F)cc2)c1
InChIInChI=1S/C13H10F3NO4/c14-13(15,16)21-10-3-1-9(2-4-10)17-6-11-5-8(7-20-11)12(18)19/h1-5,7,17H,6H2,(H,18,19)
InChIKeyXDMSLCQQVMFKSA-UHFFFAOYSA-N
XLogP3.49
TPSA71.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.22
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

5-[(4-methoxyanilino)methyl]furan-3-carboxylic acid
CID 113432435
4-[(4-methoxycarbonylfuran-2-yl)methylamino]benzoic acid
CID 104608179
5-[[4-(dimethylamino)anilino]methyl]furan-3-carboxylic acid
CID 104608239
5-[(quinoxalin-6-ylamino)methyl]furan-3-carboxylic acid
CID 104608670
[5-[[4-(trifluoromethoxy)anilino]methyl]furan-2-yl]methanol
CID 64578774
5-[[(1-ethyl-6-oxo-3-pyridinyl)amino]methyl]furan-3-carboxylic acid
CID 104608673
4-(trifluoromethoxy)benzoic acid;hydrochloride
CID 70271899
3-[[4-(trifluoromethoxy)anilino]methyl]thiophene-2-carboxylic acid
CID 103233372
N-[(5-nitrofuran-2-yl)methyl]-4-(trifluoromethoxy)aniline
CID 43760615
5-[[2-(4-methoxyphenyl)ethylamino]methyl]furan-3-carboxylic acid
CID 104607952
5-[[2-(difluoromethoxy)anilino]methyl]furan-3-carboxylic acid
CID 104608047
methyl 5-[[(6-fluoro-3-pyridinyl)amino]methyl]furan-3-carboxylate
CID 104586718

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(trifluoromethoxy)anilino]methyl]furan-3-carboxylic acid?
The IUPAC name of 5-[[4-(trifluoromethoxy)anilino]methyl]furan-3-carboxylic acid (CID 104607970) is 5-[[4-(trifluoromethoxy)anilino]methyl]furan-3-carboxylic acid.
What is the SMILES notation for 5-[[4-(trifluoromethoxy)anilino]methyl]furan-3-carboxylic acid?
The canonical SMILES for 5-[[4-(trifluoromethoxy)anilino]methyl]furan-3-carboxylic acid is O=C(O)c1coc(CNc2ccc(OC(F)(F)F)cc2)c1.
What is the InChIKey of 5-[[4-(trifluoromethoxy)anilino]methyl]furan-3-carboxylic acid?
The InChIKey is XDMSLCQQVMFKSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3NO4/c14-13(15,16)21-10-3-1-9(2-4-10)17-6-11-5-8(7-20-11)12(18)19/h1-5,7,17H,6H2,(H,18,19).
What are the key properties of 5-[[4-(trifluoromethoxy)anilino]methyl]furan-3-carboxylic acid?
5-[[4-(trifluoromethoxy)anilino]methyl]furan-3-carboxylic acid has a molecular weight of 301.22 g/mol, XLogP of 3.49, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(trifluoromethoxy)anilino]methyl]furan-3-carboxylic acid is sourced from PubChem (CID 104607970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).