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

C15H21FN2O2 — CID 106699120

IUPACmethyl 2-fluoro-4-[[methyl(piperidin-4-yl)amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(C)C2CCNCC2)cc1F
InChIInChI=1S/C15H21FN2O2/c1-18(12-5-7-17-8-6-12)10-11-3-4-13(14(16)9-11)15(19)20-2/h3-4,9,12,17H,5-8,10H2,1-2H3
InChIKeyXRLHQTZDQQGUFR-UHFFFAOYSA-N
MW280.34 g/mol
LogP1.80
Rot. Bonds4

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

methyl 2-fluoro-4-[[methyl(piperidin-4-yl)amino]methyl]benzoate (PubChem CID 106699120) has the molecular formula C15H21FN2O2 and a molecular weight of 280.34 g/mol. Its IUPAC name is methyl 2-fluoro-4-[[methyl(piperidin-4-yl)amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-fluoro-4-[[methyl(piperidin-4-yl)amino]methyl]benzoate
PubChem CID106699120
Molecular FormulaC15H21FN2O2
Molecular Weight280.34 g/mol
Exact Mass280.16
IUPAC Namemethyl 2-fluoro-4-[[methyl(piperidin-4-yl)amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(C)C2CCNCC2)cc1F
InChIInChI=1S/C15H21FN2O2/c1-18(12-5-7-17-8-6-12)10-11-3-4-13(14(16)9-11)15(19)20-2/h3-4,9,12,17H,5-8,10H2,1-2H3
InChIKeyXRLHQTZDQQGUFR-UHFFFAOYSA-N
XLogP1.80
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.34
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[[cyclobutylmethyl(methyl)amino]methyl]-2-fluorobenzoate
CID 103749430
4-[[azepan-4-yl(methyl)amino]methyl]-2-fluorophenol
CID 107692170
methyl 4-[[cyclopropylmethyl(ethyl)amino]methyl]-2-fluorobenzoate
CID 103749438
4-[[(1-ethylpiperidin-4-yl)-methylamino]methyl]-2-fluorobenzoic acid
CID 106699219
methyl 4-[[2,2-dimethylpropyl(methyl)amino]methyl]-2-fluorobenzoate
CID 103749337
methyl 2-fluoro-4-[[5-hydroxypentyl(methyl)amino]methyl]benzoate
CID 107200721
methyl 2-fluoro-4-[[3-hydroxybutyl(methyl)amino]methyl]benzoate
CID 113254568
methyl 4-chloro-3-[[methyl(piperidin-4-yl)amino]methyl]benzoate;hydrochloride
CID 120835241
methyl 4-[[butyl(ethyl)amino]methyl]-2-fluorobenzoate
CID 103749211
N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N-methylazepan-4-amine
CID 104974295
methyl 2-fluoro-4-[[(4-methylcyclohexyl)methylamino]methyl]benzoate
CID 106700027
methyl 2-fluoro-4-[(4-hydroxypiperidin-1-yl)methyl]benzoate
CID 103749166

Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-4-[[methyl(piperidin-4-yl)amino]methyl]benzoate?
The IUPAC name of methyl 2-fluoro-4-[[methyl(piperidin-4-yl)amino]methyl]benzoate (CID 106699120) is methyl 2-fluoro-4-[[methyl(piperidin-4-yl)amino]methyl]benzoate.
What is the SMILES notation for methyl 2-fluoro-4-[[methyl(piperidin-4-yl)amino]methyl]benzoate?
The canonical SMILES for methyl 2-fluoro-4-[[methyl(piperidin-4-yl)amino]methyl]benzoate is COC(=O)c1ccc(CN(C)C2CCNCC2)cc1F.
What is the InChIKey of methyl 2-fluoro-4-[[methyl(piperidin-4-yl)amino]methyl]benzoate?
The InChIKey is XRLHQTZDQQGUFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2O2/c1-18(12-5-7-17-8-6-12)10-11-3-4-13(14(16)9-11)15(19)20-2/h3-4,9,12,17H,5-8,10H2,1-2H3.
What are the key properties of methyl 2-fluoro-4-[[methyl(piperidin-4-yl)amino]methyl]benzoate?
methyl 2-fluoro-4-[[methyl(piperidin-4-yl)amino]methyl]benzoate has a molecular weight of 280.34 g/mol, XLogP of 1.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-fluoro-4-[[methyl(piperidin-4-yl)amino]methyl]benzoate is sourced from PubChem (CID 106699120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).