methyl 3-[(2-bromo-5-fluorophenyl)methyl-methylamino]-2-methylpropanoate

C13H17BrFNO2 — CID 62012083

IUPACmethyl 3-[(2-bromo-5-fluorophenyl)methyl-methylamino]-2-methylpropanoate
SMILESCOC(=O)C(C)CN(C)Cc1cc(F)ccc1Br
InChIInChI=1S/C13H17BrFNO2/c1-9(13(17)18-3)7-16(2)8-10-6-11(15)4-5-12(10)14/h4-6,9H,7-8H2,1-3H3
InChIKeyNUEBRHIPDBRNDD-UHFFFAOYSA-N
MW318.19 g/mol
LogP2.83
Rot. Bonds5

About methyl 3-[(2-bromo-5-fluorophenyl)methyl-methylamino]-2-methylpropanoate

methyl 3-[(2-bromo-5-fluorophenyl)methyl-methylamino]-2-methylpropanoate (PubChem CID 62012083) has the molecular formula C13H17BrFNO2 and a molecular weight of 318.19 g/mol. Its IUPAC name is methyl 3-[(2-bromo-5-fluorophenyl)methyl-methylamino]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-[(2-bromo-5-fluorophenyl)methyl-methylamino]-2-methylpropanoate
PubChem CID62012083
Molecular FormulaC13H17BrFNO2
Molecular Weight318.19 g/mol
Exact Mass317.04
IUPAC Namemethyl 3-[(2-bromo-5-fluorophenyl)methyl-methylamino]-2-methylpropanoate
SMILESCOC(=O)C(C)CN(C)Cc1cc(F)ccc1Br
InChIInChI=1S/C13H17BrFNO2/c1-9(13(17)18-3)7-16(2)8-10-6-11(15)4-5-12(10)14/h4-6,9H,7-8H2,1-3H3
InChIKeyNUEBRHIPDBRNDD-UHFFFAOYSA-N
XLogP2.83
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.19
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(2-bromo-5-fluorophenyl)methyl-methylamino]-N'-hydroxy-2-methylpropanimidamide
CID 54992078
2-[(2-bromo-5-fluorophenyl)methyl-methylamino]ethanol
CID 62020447
methyl 2-methyl-3-[methyl-[(4-methylphenyl)methyl]amino]propanoate
CID 43398385
methyl 3-[(2-ethoxyphenyl)methyl-methylamino]-2-methylpropanoate
CID 60966567
3-[(2,4-difluorophenyl)methyl-methylamino]-2-methylpropanoic acid
CID 62197976
methyl 2-[[(2-bromophenyl)methyl-methylamino]methyl]-3-methylbutanoate
CID 115253420
methyl 3-[(5-bromothiophen-2-yl)methyl-methylamino]-2-methylpropanoate
CID 55028537
methyl 3-[[5-chloro-2-(difluoromethoxy)phenyl]methyl-methylamino]-2-methylpropanoate
CID 60965747
methyl 3-[2-(4-fluorophenoxy)ethyl-methylamino]-2-methylpropanoate
CID 60681956
methyl (2S)-2-(2-bromo-5-fluorophenoxy)propanoate
CID 103338122
methyl 2-methyl-3-[methyl(pyridin-2-ylmethyl)amino]propanoate
CID 43565155
methyl 3-[benzyl-[(4-fluorophenyl)methyl]amino]-2-methylpropanoate
CID 60612566

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-bromo-5-fluorophenyl)methyl-methylamino]-2-methylpropanoate?
The IUPAC name of methyl 3-[(2-bromo-5-fluorophenyl)methyl-methylamino]-2-methylpropanoate (CID 62012083) is methyl 3-[(2-bromo-5-fluorophenyl)methyl-methylamino]-2-methylpropanoate.
What is the SMILES notation for methyl 3-[(2-bromo-5-fluorophenyl)methyl-methylamino]-2-methylpropanoate?
The canonical SMILES for methyl 3-[(2-bromo-5-fluorophenyl)methyl-methylamino]-2-methylpropanoate is COC(=O)C(C)CN(C)Cc1cc(F)ccc1Br.
What is the InChIKey of methyl 3-[(2-bromo-5-fluorophenyl)methyl-methylamino]-2-methylpropanoate?
The InChIKey is NUEBRHIPDBRNDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrFNO2/c1-9(13(17)18-3)7-16(2)8-10-6-11(15)4-5-12(10)14/h4-6,9H,7-8H2,1-3H3.
What are the key properties of methyl 3-[(2-bromo-5-fluorophenyl)methyl-methylamino]-2-methylpropanoate?
methyl 3-[(2-bromo-5-fluorophenyl)methyl-methylamino]-2-methylpropanoate has a molecular weight of 318.19 g/mol, XLogP of 2.83, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-bromo-5-fluorophenyl)methyl-methylamino]-2-methylpropanoate is sourced from PubChem (CID 62012083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).