methyl 3-(2-amino-4-fluoro-3,5-dimethylphenyl)propanoate

C12H16FNO2 — CID 142529147

IUPACmethyl 3-(2-amino-4-fluoro-3,5-dimethylphenyl)propanoate
SMILESCOC(=O)CCc1cc(C)c(F)c(C)c1N
InChIInChI=1S/C12H16FNO2/c1-7-6-9(4-5-10(15)16-3)12(14)8(2)11(7)13/h6H,4-5,14H2,1-3H3
InChIKeyMIPQAJLAHWDDPI-UHFFFAOYSA-N
MW225.26 g/mol
LogP2.13
Rot. Bonds3

About methyl 3-(2-amino-4-fluoro-3,5-dimethylphenyl)propanoate

methyl 3-(2-amino-4-fluoro-3,5-dimethylphenyl)propanoate (PubChem CID 142529147) has the molecular formula C12H16FNO2 and a molecular weight of 225.26 g/mol. Its IUPAC name is methyl 3-(2-amino-4-fluoro-3,5-dimethylphenyl)propanoate.

Molecular Properties

Compound Namemethyl 3-(2-amino-4-fluoro-3,5-dimethylphenyl)propanoate
PubChem CID142529147
Molecular FormulaC12H16FNO2
Molecular Weight225.26 g/mol
Exact Mass225.12
IUPAC Namemethyl 3-(2-amino-4-fluoro-3,5-dimethylphenyl)propanoate
SMILESCOC(=O)CCc1cc(C)c(F)c(C)c1N
InChIInChI=1S/C12H16FNO2/c1-7-6-9(4-5-10(15)16-3)12(14)8(2)11(7)13/h6H,4-5,14H2,1-3H3
InChIKeyMIPQAJLAHWDDPI-UHFFFAOYSA-N
XLogP2.13
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.26
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

methyl 3-(2-amino-4-fluoro-3,5-dimethylphenyl)propanoate;hydrochloride
CID 142529146
methyl 3-(4-amino-2-methylphenyl)propanoate
CID 54187007
methyl 3-(3-amino-4-chloro-2-methylphenyl)propanoate
CID 58288449
methyl 3-(2-amino-3-ethylphenyl)propanoate
CID 138486943
methyl 3-(4-chloro-2-fluorophenyl)propanoate
CID 91755213
methyl 3-(2,5-dimethoxy-3,4-dimethylphenyl)propanoate
CID 116927465
methyl 3-[2-amino-3-(trifluoromethyl)phenyl]propanoate;hydrochloride
CID 154593389
methyl 3-(2-hydroxy-4,5-dimethoxyphenyl)propanoate
CID 12862928
methyl 3-(2-bromo-4-fluorophenyl)propanoate
CID 12047938
methyl 3-(5-chloro-4-methoxy-2-methylphenyl)propanoate
CID 116927426
methyl 4-amino-2-(3-methoxy-3-oxopropyl)benzoate
CID 134648398
ethane;methyl 3-(3-ethyl-2-methylphenyl)propanoate
CID 144828792

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-amino-4-fluoro-3,5-dimethylphenyl)propanoate?
The IUPAC name of methyl 3-(2-amino-4-fluoro-3,5-dimethylphenyl)propanoate (CID 142529147) is methyl 3-(2-amino-4-fluoro-3,5-dimethylphenyl)propanoate.
What is the SMILES notation for methyl 3-(2-amino-4-fluoro-3,5-dimethylphenyl)propanoate?
The canonical SMILES for methyl 3-(2-amino-4-fluoro-3,5-dimethylphenyl)propanoate is COC(=O)CCc1cc(C)c(F)c(C)c1N.
What is the InChIKey of methyl 3-(2-amino-4-fluoro-3,5-dimethylphenyl)propanoate?
The InChIKey is MIPQAJLAHWDDPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO2/c1-7-6-9(4-5-10(15)16-3)12(14)8(2)11(7)13/h6H,4-5,14H2,1-3H3.
What are the key properties of methyl 3-(2-amino-4-fluoro-3,5-dimethylphenyl)propanoate?
methyl 3-(2-amino-4-fluoro-3,5-dimethylphenyl)propanoate has a molecular weight of 225.26 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-amino-4-fluoro-3,5-dimethylphenyl)propanoate is sourced from PubChem (CID 142529147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).