methyl 2-[(4-fluoro-3-methylphenyl)methyl-methylamino]acetate

C12H16FNO2 — CID 115232926

IUPACmethyl 2-[(4-fluoro-3-methylphenyl)methyl-methylamino]acetate
SMILESCOC(=O)CN(C)Cc1ccc(F)c(C)c1
InChIInChI=1S/C12H16FNO2/c1-9-6-10(4-5-11(9)13)7-14(2)8-12(15)16-3/h4-6H,7-8H2,1-3H3
InChIKeyNZRUQPLBJGJKLM-UHFFFAOYSA-N
MW225.26 g/mol
LogP1.74
Rot. Bonds4

About methyl 2-[(4-fluoro-3-methylphenyl)methyl-methylamino]acetate

methyl 2-[(4-fluoro-3-methylphenyl)methyl-methylamino]acetate (PubChem CID 115232926) has the molecular formula C12H16FNO2 and a molecular weight of 225.26 g/mol. Its IUPAC name is methyl 2-[(4-fluoro-3-methylphenyl)methyl-methylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[(4-fluoro-3-methylphenyl)methyl-methylamino]acetate
PubChem CID115232926
Molecular FormulaC12H16FNO2
Molecular Weight225.26 g/mol
Exact Mass225.12
IUPAC Namemethyl 2-[(4-fluoro-3-methylphenyl)methyl-methylamino]acetate
SMILESCOC(=O)CN(C)Cc1ccc(F)c(C)c1
InChIInChI=1S/C12H16FNO2/c1-9-6-10(4-5-11(9)13)7-14(2)8-12(15)16-3/h4-6H,7-8H2,1-3H3
InChIKeyNZRUQPLBJGJKLM-UHFFFAOYSA-N
XLogP1.74
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.26
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[(3,4-difluorophenyl)methyl-methylamino]acetate
CID 78912327
methyl 2-[(3-bromo-4-fluorophenyl)methyl-methylamino]acetate
CID 61067990
4-[(4-fluoro-3-methylphenyl)methyl-methylamino]-3-oxobutanenitrile
CID 117038442
methyl 2-[(3,4-dichlorophenyl)methyl-methylamino]acetate
CID 60670410
methyl 2-[(3,5-dimethylphenyl)methyl-methylamino]acetate
CID 60670382
methyl 4-[(4-fluoro-3-methylphenyl)methylamino]-4-oxobutanoate
CID 110779721
methyl 4-[[(2-methoxy-2-oxoethyl)-methylamino]methyl]benzoate
CID 55025135
methyl 2-[(2,6-difluorophenyl)methyl-methylamino]acetate
CID 115880448
methyl 2-[(4-tert-butylphenyl)methyl-methylamino]acetate
CID 60670466
1-[[(4-fluoro-3-methylphenyl)methyl-methylamino]methyl]cyclobutane-1-carboxylic acid
CID 115246561
3-chloro-N-[(4-fluoro-3-methylphenyl)methyl]-N-methylpropan-1-amine
CID 115215694
4-[[[2-[(4-fluoro-3-methylphenyl)methylamino]-2-oxoethyl]-methylamino]methyl]-N-methylbenzamide
CID 37215840

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-fluoro-3-methylphenyl)methyl-methylamino]acetate?
The IUPAC name of methyl 2-[(4-fluoro-3-methylphenyl)methyl-methylamino]acetate (CID 115232926) is methyl 2-[(4-fluoro-3-methylphenyl)methyl-methylamino]acetate.
What is the SMILES notation for methyl 2-[(4-fluoro-3-methylphenyl)methyl-methylamino]acetate?
The canonical SMILES for methyl 2-[(4-fluoro-3-methylphenyl)methyl-methylamino]acetate is COC(=O)CN(C)Cc1ccc(F)c(C)c1.
What is the InChIKey of methyl 2-[(4-fluoro-3-methylphenyl)methyl-methylamino]acetate?
The InChIKey is NZRUQPLBJGJKLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO2/c1-9-6-10(4-5-11(9)13)7-14(2)8-12(15)16-3/h4-6H,7-8H2,1-3H3.
What are the key properties of methyl 2-[(4-fluoro-3-methylphenyl)methyl-methylamino]acetate?
methyl 2-[(4-fluoro-3-methylphenyl)methyl-methylamino]acetate has a molecular weight of 225.26 g/mol, XLogP of 1.74, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-fluoro-3-methylphenyl)methyl-methylamino]acetate is sourced from PubChem (CID 115232926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).