methyl 4-(2-fluoro-3-methylphenoxy)butanoate

C12H15FO3 — CID 103988294

IUPACmethyl 4-(2-fluoro-3-methylphenoxy)butanoate
SMILESCOC(=O)CCCOc1cccc(C)c1F
InChIInChI=1S/C12H15FO3/c1-9-5-3-6-10(12(9)13)16-8-4-7-11(14)15-2/h3,5-6H,4,7-8H2,1-2H3
InChIKeyNBTLAPSFHCAIFS-UHFFFAOYSA-N
MW226.25 g/mol
LogP2.47
Rot. Bonds5

About methyl 4-(2-fluoro-3-methylphenoxy)butanoate

methyl 4-(2-fluoro-3-methylphenoxy)butanoate (PubChem CID 103988294) has the molecular formula C12H15FO3 and a molecular weight of 226.25 g/mol. Its IUPAC name is methyl 4-(2-fluoro-3-methylphenoxy)butanoate.

Molecular Properties

Compound Namemethyl 4-(2-fluoro-3-methylphenoxy)butanoate
PubChem CID103988294
Molecular FormulaC12H15FO3
Molecular Weight226.25 g/mol
Exact Mass226.10
IUPAC Namemethyl 4-(2-fluoro-3-methylphenoxy)butanoate
SMILESCOC(=O)CCCOc1cccc(C)c1F
InChIInChI=1S/C12H15FO3/c1-9-5-3-6-10(12(9)13)16-8-4-7-11(14)15-2/h3,5-6H,4,7-8H2,1-2H3
InChIKeyNBTLAPSFHCAIFS-UHFFFAOYSA-N
XLogP2.47
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.25
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(2,3-dimethylphenoxy)butanoate
CID 43378041
methyl 4-(2-amino-3-methylphenoxy)butanoate
CID 43437986
6-(2-fluoro-3-methylphenoxy)hexanoic acid
CID 107655017
4-(2-fluoro-3-methylphenoxy)-1-thiophen-2-ylbutan-1-one
CID 107659455
methyl 4-(2-hydroxyphenoxy)butanoate
CID 71402500
methyl 2-amino-4-(2-fluoro-3-methylphenoxy)butanoate
CID 107660515
methyl 5-(3-bromo-2-methylphenoxy)pentanoate
CID 170323620
2-fluoro-1-hexoxy-3-methylbenzene
CID 107662011
methyl 2-amino-3-(2-fluoro-3-methylphenoxy)propanoate
CID 107660467
methyl 4-[2-[(1R)-1-hydroxyethyl]phenoxy]butanoate
CID 55189877
4-O-(2,3-dimethylphenyl) 1-O-methyl butanedioate
CID 94263255
2-fluoro-1-methyl-3-(4,4,4-trifluorobutoxy)benzene
CID 107661943

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-fluoro-3-methylphenoxy)butanoate?
The IUPAC name of methyl 4-(2-fluoro-3-methylphenoxy)butanoate (CID 103988294) is methyl 4-(2-fluoro-3-methylphenoxy)butanoate.
What is the SMILES notation for methyl 4-(2-fluoro-3-methylphenoxy)butanoate?
The canonical SMILES for methyl 4-(2-fluoro-3-methylphenoxy)butanoate is COC(=O)CCCOc1cccc(C)c1F.
What is the InChIKey of methyl 4-(2-fluoro-3-methylphenoxy)butanoate?
The InChIKey is NBTLAPSFHCAIFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FO3/c1-9-5-3-6-10(12(9)13)16-8-4-7-11(14)15-2/h3,5-6H,4,7-8H2,1-2H3.
What are the key properties of methyl 4-(2-fluoro-3-methylphenoxy)butanoate?
methyl 4-(2-fluoro-3-methylphenoxy)butanoate has a molecular weight of 226.25 g/mol, XLogP of 2.47, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-fluoro-3-methylphenoxy)butanoate is sourced from PubChem (CID 103988294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).