methyl 2-fluoro-4-[[(4-methylthiophen-3-yl)methylamino]methyl]benzoate

C15H16FNO2S — CID 106700265

IUPACmethyl 2-fluoro-4-[[(4-methylthiophen-3-yl)methylamino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNCc2cscc2C)cc1F
InChIInChI=1S/C15H16FNO2S/c1-10-8-20-9-12(10)7-17-6-11-3-4-13(14(16)5-11)15(18)19-2/h3-5,8-9,17H,6-7H2,1-2H3
InChIKeyLVKPEIBCGVYSCM-UHFFFAOYSA-N
MW293.36 g/mol
LogP3.27
Rot. Bonds5

About methyl 2-fluoro-4-[[(4-methylthiophen-3-yl)methylamino]methyl]benzoate

methyl 2-fluoro-4-[[(4-methylthiophen-3-yl)methylamino]methyl]benzoate (PubChem CID 106700265) has the molecular formula C15H16FNO2S and a molecular weight of 293.36 g/mol. Its IUPAC name is methyl 2-fluoro-4-[[(4-methylthiophen-3-yl)methylamino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-fluoro-4-[[(4-methylthiophen-3-yl)methylamino]methyl]benzoate
PubChem CID106700265
Molecular FormulaC15H16FNO2S
Molecular Weight293.36 g/mol
Exact Mass293.09
IUPAC Namemethyl 2-fluoro-4-[[(4-methylthiophen-3-yl)methylamino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNCc2cscc2C)cc1F
InChIInChI=1S/C15H16FNO2S/c1-10-8-20-9-12(10)7-17-6-11-3-4-13(14(16)5-11)15(18)19-2/h3-5,8-9,17H,6-7H2,1-2H3
InChIKeyLVKPEIBCGVYSCM-UHFFFAOYSA-N
XLogP3.27
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-fluoro-4-[(2-methylpropylamino)methyl]benzoate
CID 106699480
methyl 2-fluoro-4-[[(2-methoxy-2-oxoethyl)amino]methyl]benzoate
CID 106699486
methyl 2-fluoro-4-[[(2-methoxy-2-methylpropyl)amino]methyl]benzoate
CID 106700478
methyl 2-fluoro-4-[[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]methyl]benzoate
CID 106401710
methyl 2-fluoro-4-[[(2,2,3,3-tetramethylcyclopropyl)methylamino]methyl]benzoate
CID 106700204
methyl 2-fluoro-4-[(2-methylanilino)methyl]benzoate
CID 106699598
methyl 4-[[(2-ethyl-2-hydroxybutyl)amino]methyl]-2-fluorobenzoate
CID 106700107
methyl 4-[[(2,3-dihydroxy-2-methylpropyl)amino]methyl]-2-fluorobenzoate
CID 106700192
methyl 2-fluoro-4-[[(4-methylcyclohexyl)methylamino]methyl]benzoate
CID 106700027
methyl 2-fluoro-4-[[(2-hydroxy-3-methoxypropyl)amino]methyl]benzoate
CID 106700114
methyl 4-[[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]methyl]-2-fluorobenzoate
CID 106149213
methyl 2-fluoro-4-[[[2-(2-methoxyethylamino)-2-oxoethyl]amino]methyl]benzoate
CID 106700421

Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-4-[[(4-methylthiophen-3-yl)methylamino]methyl]benzoate?
The IUPAC name of methyl 2-fluoro-4-[[(4-methylthiophen-3-yl)methylamino]methyl]benzoate (CID 106700265) is methyl 2-fluoro-4-[[(4-methylthiophen-3-yl)methylamino]methyl]benzoate.
What is the SMILES notation for methyl 2-fluoro-4-[[(4-methylthiophen-3-yl)methylamino]methyl]benzoate?
The canonical SMILES for methyl 2-fluoro-4-[[(4-methylthiophen-3-yl)methylamino]methyl]benzoate is COC(=O)c1ccc(CNCc2cscc2C)cc1F.
What is the InChIKey of methyl 2-fluoro-4-[[(4-methylthiophen-3-yl)methylamino]methyl]benzoate?
The InChIKey is LVKPEIBCGVYSCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FNO2S/c1-10-8-20-9-12(10)7-17-6-11-3-4-13(14(16)5-11)15(18)19-2/h3-5,8-9,17H,6-7H2,1-2H3.
What are the key properties of methyl 2-fluoro-4-[[(4-methylthiophen-3-yl)methylamino]methyl]benzoate?
methyl 2-fluoro-4-[[(4-methylthiophen-3-yl)methylamino]methyl]benzoate has a molecular weight of 293.36 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-fluoro-4-[[(4-methylthiophen-3-yl)methylamino]methyl]benzoate is sourced from PubChem (CID 106700265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).