methyl 5-[(3-fluoro-2-methylanilino)methyl]furan-3-carboxylate

C14H14FNO3 — CID 104585702

IUPACmethyl 5-[(3-fluoro-2-methylanilino)methyl]furan-3-carboxylate
SMILESCOC(=O)c1coc(CNc2cccc(F)c2C)c1
InChIInChI=1S/C14H14FNO3/c1-9-12(15)4-3-5-13(9)16-7-11-6-10(8-19-11)14(17)18-2/h3-6,8,16H,7H2,1-2H3
InChIKeyJCKCYSSZUYJPEH-UHFFFAOYSA-N
MW263.27 g/mol
LogP3.13
Rot. Bonds4

About methyl 5-[(3-fluoro-2-methylanilino)methyl]furan-3-carboxylate

methyl 5-[(3-fluoro-2-methylanilino)methyl]furan-3-carboxylate (PubChem CID 104585702) has the molecular formula C14H14FNO3 and a molecular weight of 263.27 g/mol. Its IUPAC name is methyl 5-[(3-fluoro-2-methylanilino)methyl]furan-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(3-fluoro-2-methylanilino)methyl]furan-3-carboxylate
PubChem CID104585702
Molecular FormulaC14H14FNO3
Molecular Weight263.27 g/mol
Exact Mass263.10
IUPAC Namemethyl 5-[(3-fluoro-2-methylanilino)methyl]furan-3-carboxylate
SMILESCOC(=O)c1coc(CNc2cccc(F)c2C)c1
InChIInChI=1S/C14H14FNO3/c1-9-12(15)4-3-5-13(9)16-7-11-6-10(8-19-11)14(17)18-2/h3-6,8,16H,7H2,1-2H3
InChIKeyJCKCYSSZUYJPEH-UHFFFAOYSA-N
XLogP3.13
TPSA51.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.27
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 5-[(2-fluoroanilino)methyl]furan-3-carboxylate
CID 104585655
5-[(3-fluoro-2-methylanilino)methyl]furan-3-carboxylic acid
CID 104608807
methyl 5-[(2-ethylanilino)methyl]furan-3-carboxylate
CID 104585593
methyl 5-[(2-fluoro-5-methoxyanilino)methyl]furan-3-carboxylate
CID 104585663
methyl 5-[(2-chloro-4-fluoroanilino)methyl]furan-3-carboxylate
CID 104608171
methyl 5-[(2,3,5,6-tetrafluoroanilino)methyl]furan-3-carboxylate
CID 107644134
methyl 5-[(4-hydroxy-2-methylanilino)methyl]furan-3-carboxylate
CID 104608982
methyl 5-[[(6-fluoro-3-pyridinyl)amino]methyl]furan-3-carboxylate
CID 104586718
methyl 5-[(2-bromo-4-chloroanilino)methyl]furan-3-carboxylate
CID 104609130
4-[(4-methoxycarbonylfuran-2-yl)methylamino]benzoic acid
CID 104608179
5-[(2-methoxycarbonylanilino)methyl]furan-3-carboxylic acid
CID 104608185
methyl 5-[(3-ethynylanilino)methyl]furan-3-carboxylate
CID 104607899

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(3-fluoro-2-methylanilino)methyl]furan-3-carboxylate?
The IUPAC name of methyl 5-[(3-fluoro-2-methylanilino)methyl]furan-3-carboxylate (CID 104585702) is methyl 5-[(3-fluoro-2-methylanilino)methyl]furan-3-carboxylate.
What is the SMILES notation for methyl 5-[(3-fluoro-2-methylanilino)methyl]furan-3-carboxylate?
The canonical SMILES for methyl 5-[(3-fluoro-2-methylanilino)methyl]furan-3-carboxylate is COC(=O)c1coc(CNc2cccc(F)c2C)c1.
What is the InChIKey of methyl 5-[(3-fluoro-2-methylanilino)methyl]furan-3-carboxylate?
The InChIKey is JCKCYSSZUYJPEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FNO3/c1-9-12(15)4-3-5-13(9)16-7-11-6-10(8-19-11)14(17)18-2/h3-6,8,16H,7H2,1-2H3.
What are the key properties of methyl 5-[(3-fluoro-2-methylanilino)methyl]furan-3-carboxylate?
methyl 5-[(3-fluoro-2-methylanilino)methyl]furan-3-carboxylate has a molecular weight of 263.27 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(3-fluoro-2-methylanilino)methyl]furan-3-carboxylate is sourced from PubChem (CID 104585702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).