methyl 4-[2-fluoro-6-(methylaminomethyl)phenoxy]butanoate

C13H18FNO3 — CID 112608740

IUPACmethyl 4-[2-fluoro-6-(methylaminomethyl)phenoxy]butanoate
SMILESCNCc1cccc(F)c1OCCCC(=O)OC
InChIInChI=1S/C13H18FNO3/c1-15-9-10-5-3-6-11(14)13(10)18-8-4-7-12(16)17-2/h3,5-6,15H,4,7-9H2,1-2H3
InChIKeyWDCBRWAPSWYFMJ-UHFFFAOYSA-N
MW255.29 g/mol
LogP1.88
Rot. Bonds7

About methyl 4-[2-fluoro-6-(methylaminomethyl)phenoxy]butanoate

methyl 4-[2-fluoro-6-(methylaminomethyl)phenoxy]butanoate (PubChem CID 112608740) has the molecular formula C13H18FNO3 and a molecular weight of 255.29 g/mol. Its IUPAC name is methyl 4-[2-fluoro-6-(methylaminomethyl)phenoxy]butanoate.

Molecular Properties

Compound Namemethyl 4-[2-fluoro-6-(methylaminomethyl)phenoxy]butanoate
PubChem CID112608740
Molecular FormulaC13H18FNO3
Molecular Weight255.29 g/mol
Exact Mass255.13
IUPAC Namemethyl 4-[2-fluoro-6-(methylaminomethyl)phenoxy]butanoate
SMILESCNCc1cccc(F)c1OCCCC(=O)OC
InChIInChI=1S/C13H18FNO3/c1-15-9-10-5-3-6-11(14)13(10)18-8-4-7-12(16)17-2/h3,5-6,15H,4,7-9H2,1-2H3
InChIKeyWDCBRWAPSWYFMJ-UHFFFAOYSA-N
XLogP1.88
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.29
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[3-fluoro-2-(4-methoxybutoxy)phenyl]-N-methylmethanamine
CID 104647167
methyl 3-[2-[(cyclopropylamino)methyl]-6-fluorophenoxy]propanoate
CID 112609795
methyl 3-[2-(2-aminoethyl)-6-fluorophenoxy]propanoate
CID 112615251
4-[2-[(tert-butylamino)methyl]-6-fluorophenoxy]-N-methylbutanamide
CID 115955151
4-[2-fluoro-6-(hydroxymethyl)phenoxy]-N-methylbutanamide
CID 112613187
1-[3-fluoro-2-(2-propan-2-yloxyethoxy)phenyl]-N-methylmethanamine
CID 112608765
1-[2-fluoro-6-(methylaminomethyl)phenoxy]propan-2-ol
CID 112608730
methyl 2-[2-(ethylaminomethyl)-6-fluorophenoxy]acetate
CID 112609552
N,N-diethyl-2-[2-fluoro-6-(methylaminomethyl)phenoxy]ethanamine
CID 112608835
1-[3-fluoro-2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-N-methylmethanamine
CID 115952490
1-[2-fluoro-6-(methylaminomethyl)phenoxy]-3-(2-methoxyethoxy)propan-2-ol
CID 106988874
methyl 2-[2-[(tert-butylamino)methyl]-6-fluorophenoxy]acetate
CID 112610729

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-fluoro-6-(methylaminomethyl)phenoxy]butanoate?
The IUPAC name of methyl 4-[2-fluoro-6-(methylaminomethyl)phenoxy]butanoate (CID 112608740) is methyl 4-[2-fluoro-6-(methylaminomethyl)phenoxy]butanoate.
What is the SMILES notation for methyl 4-[2-fluoro-6-(methylaminomethyl)phenoxy]butanoate?
The canonical SMILES for methyl 4-[2-fluoro-6-(methylaminomethyl)phenoxy]butanoate is CNCc1cccc(F)c1OCCCC(=O)OC.
What is the InChIKey of methyl 4-[2-fluoro-6-(methylaminomethyl)phenoxy]butanoate?
The InChIKey is WDCBRWAPSWYFMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO3/c1-15-9-10-5-3-6-11(14)13(10)18-8-4-7-12(16)17-2/h3,5-6,15H,4,7-9H2,1-2H3.
What are the key properties of methyl 4-[2-fluoro-6-(methylaminomethyl)phenoxy]butanoate?
methyl 4-[2-fluoro-6-(methylaminomethyl)phenoxy]butanoate has a molecular weight of 255.29 g/mol, XLogP of 1.88, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-fluoro-6-(methylaminomethyl)phenoxy]butanoate is sourced from PubChem (CID 112608740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).