methyl 2-fluoro-4-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]benzoate

C15H22FNO2S — CID 103909616

IUPACmethyl 2-fluoro-4-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]benzoate
SMILESCCC(CSC)N(C)Cc1ccc(C(=O)OC)c(F)c1
InChIInChI=1S/C15H22FNO2S/c1-5-12(10-20-4)17(2)9-11-6-7-13(14(16)8-11)15(18)19-3/h6-8,12H,5,9-10H2,1-4H3
InChIKeyQTYXRWGFCZMJOL-UHFFFAOYSA-N
MW299.41 g/mol
LogP3.19
Rot. Bonds7

About methyl 2-fluoro-4-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]benzoate

methyl 2-fluoro-4-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]benzoate (PubChem CID 103909616) has the molecular formula C15H22FNO2S and a molecular weight of 299.41 g/mol. Its IUPAC name is methyl 2-fluoro-4-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-fluoro-4-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]benzoate
PubChem CID103909616
Molecular FormulaC15H22FNO2S
Molecular Weight299.41 g/mol
Exact Mass299.14
IUPAC Namemethyl 2-fluoro-4-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]benzoate
SMILESCCC(CSC)N(C)Cc1ccc(C(=O)OC)c(F)c1
InChIInChI=1S/C15H22FNO2S/c1-5-12(10-20-4)17(2)9-11-6-7-13(14(16)8-11)15(18)19-3/h6-8,12H,5,9-10H2,1-4H3
InChIKeyQTYXRWGFCZMJOL-UHFFFAOYSA-N
XLogP3.19
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.41
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 2-fluoro-4-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]benzoate with MolForge

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Related Compounds

methyl 2-fluoro-4-[[(4-fluorophenyl)sulfonyl-pentan-3-ylamino]methyl]benzoate
CID 66978802
methyl 4-[[ethyl(2-methylbutyl)amino]methyl]-2-fluorobenzoate
CID 103749530
methyl 2-fluoro-4-[[3-hydroxybutyl(methyl)amino]methyl]benzoate
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methyl 4-[[2,2-dimethylpropyl(methyl)amino]methyl]-2-fluorobenzoate
CID 103749337
methyl 4-[[ethyl(1-methoxypropan-2-yl)amino]methyl]-2-fluorobenzoate
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methyl 2-fluoro-4-[(1-hydroxybutan-2-ylamino)methyl]benzoate
CID 106699705
methyl 4-(butan-2-yloxymethyl)-2-fluorobenzoate
CID 106698392
methyl 2-fluoro-4-[[5-hydroxypentyl(methyl)amino]methyl]benzoate
CID 107200721
methyl 4-[[butyl(ethyl)amino]methyl]-2-fluorobenzoate
CID 103749211
methyl 4-[(3-ethylpentan-2-ylamino)methyl]-2-fluorobenzoate
CID 104578145
methyl 4-[[cyclobutylmethyl(methyl)amino]methyl]-2-fluorobenzoate
CID 103749430
methyl 2-fluoro-4-[[methyl(piperidin-4-yl)amino]methyl]benzoate
CID 106699120

Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-4-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]benzoate?
The IUPAC name of methyl 2-fluoro-4-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]benzoate (CID 103909616) is methyl 2-fluoro-4-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]benzoate.
What is the SMILES notation for methyl 2-fluoro-4-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]benzoate?
The canonical SMILES for methyl 2-fluoro-4-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]benzoate is CCC(CSC)N(C)Cc1ccc(C(=O)OC)c(F)c1.
What is the InChIKey of methyl 2-fluoro-4-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]benzoate?
The InChIKey is QTYXRWGFCZMJOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FNO2S/c1-5-12(10-20-4)17(2)9-11-6-7-13(14(16)8-11)15(18)19-3/h6-8,12H,5,9-10H2,1-4H3.
What are the key properties of methyl 2-fluoro-4-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]benzoate?
methyl 2-fluoro-4-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]benzoate has a molecular weight of 299.41 g/mol, XLogP of 3.19, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-fluoro-4-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]benzoate is sourced from PubChem (CID 103909616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).