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

C13H9F4NO3 — CID 107644134

IUPACmethyl 5-[(2,3,5,6-tetrafluoroanilino)methyl]furan-3-carboxylate
SMILESCOC(=O)c1coc(CNc2c(F)c(F)cc(F)c2F)c1
InChIInChI=1S/C13H9F4NO3/c1-20-13(19)6-2-7(21-5-6)4-18-12-10(16)8(14)3-9(15)11(12)17/h2-3,5,18H,4H2,1H3
InChIKeyFWNNDXCYANMIMD-UHFFFAOYSA-N
MW303.21 g/mol
LogP3.23
Rot. Bonds4

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

methyl 5-[(2,3,5,6-tetrafluoroanilino)methyl]furan-3-carboxylate (PubChem CID 107644134) has the molecular formula C13H9F4NO3 and a molecular weight of 303.21 g/mol. Its IUPAC name is methyl 5-[(2,3,5,6-tetrafluoroanilino)methyl]furan-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(2,3,5,6-tetrafluoroanilino)methyl]furan-3-carboxylate
PubChem CID107644134
Molecular FormulaC13H9F4NO3
Molecular Weight303.21 g/mol
Exact Mass303.05
IUPAC Namemethyl 5-[(2,3,5,6-tetrafluoroanilino)methyl]furan-3-carboxylate
SMILESCOC(=O)c1coc(CNc2c(F)c(F)cc(F)c2F)c1
InChIInChI=1S/C13H9F4NO3/c1-20-13(19)6-2-7(21-5-6)4-18-12-10(16)8(14)3-9(15)11(12)17/h2-3,5,18H,4H2,1H3
InChIKeyFWNNDXCYANMIMD-UHFFFAOYSA-N
XLogP3.23
TPSA51.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.21
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

methyl 5-[(2-fluoroanilino)methyl]furan-3-carboxylate
CID 104585655
methyl 5-[(3-fluoro-2-methylanilino)methyl]furan-3-carboxylate
CID 104585702
methyl 5-[(2-fluoro-5-methoxyanilino)methyl]furan-3-carboxylate
CID 104585663
methyl 5-[[(6-fluoro-3-pyridinyl)amino]methyl]furan-3-carboxylate
CID 104586718
methyl 5-[(2-chloro-4-fluoroanilino)methyl]furan-3-carboxylate
CID 104608171
4-[(4-methoxycarbonylfuran-2-yl)methylamino]benzoic acid
CID 104608179
methyl 5-[(4-hydroxy-2-methylanilino)methyl]furan-3-carboxylate
CID 104608982
methyl 5-ethylfuran-3-carboxylate
CID 23661323
methyl 5-(chloromethyl)furan-3-carboxylate
CID 47002840
methyl 5-[[(1-methoxy-2-methylpropan-2-yl)amino]methyl]furan-3-carboxylate
CID 115609386
methyl 5-[(2,4,4-trimethylpentan-2-ylamino)methyl]furan-3-carboxylate
CID 112688499
methyl 5-[(2-ethylanilino)methyl]furan-3-carboxylate
CID 104585593

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(2,3,5,6-tetrafluoroanilino)methyl]furan-3-carboxylate?
The IUPAC name of methyl 5-[(2,3,5,6-tetrafluoroanilino)methyl]furan-3-carboxylate (CID 107644134) is methyl 5-[(2,3,5,6-tetrafluoroanilino)methyl]furan-3-carboxylate.
What is the SMILES notation for methyl 5-[(2,3,5,6-tetrafluoroanilino)methyl]furan-3-carboxylate?
The canonical SMILES for methyl 5-[(2,3,5,6-tetrafluoroanilino)methyl]furan-3-carboxylate is COC(=O)c1coc(CNc2c(F)c(F)cc(F)c2F)c1.
What is the InChIKey of methyl 5-[(2,3,5,6-tetrafluoroanilino)methyl]furan-3-carboxylate?
The InChIKey is FWNNDXCYANMIMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F4NO3/c1-20-13(19)6-2-7(21-5-6)4-18-12-10(16)8(14)3-9(15)11(12)17/h2-3,5,18H,4H2,1H3.
What are the key properties of methyl 5-[(2,3,5,6-tetrafluoroanilino)methyl]furan-3-carboxylate?
methyl 5-[(2,3,5,6-tetrafluoroanilino)methyl]furan-3-carboxylate has a molecular weight of 303.21 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(2,3,5,6-tetrafluoroanilino)methyl]furan-3-carboxylate is sourced from PubChem (CID 107644134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).