butyl 2-(3-fluorophenoxy)acetate

C12H15FO3 — CID 60644291

IUPACbutyl 2-(3-fluorophenoxy)acetate
SMILESCCCCOC(=O)COc1cccc(F)c1
InChIInChI=1S/C12H15FO3/c1-2-3-7-15-12(14)9-16-11-6-4-5-10(13)8-11/h4-6,8H,2-3,7,9H2,1H3
InChIKeyIAWBPZJWTWEOKO-UHFFFAOYSA-N
MW226.25 g/mol
LogP2.55
Rot. Bonds6

About butyl 2-(3-fluorophenoxy)acetate

butyl 2-(3-fluorophenoxy)acetate (PubChem CID 60644291) has the molecular formula C12H15FO3 and a molecular weight of 226.25 g/mol. Its IUPAC name is butyl 2-(3-fluorophenoxy)acetate.

Molecular Properties

Compound Namebutyl 2-(3-fluorophenoxy)acetate
PubChem CID60644291
Molecular FormulaC12H15FO3
Molecular Weight226.25 g/mol
Exact Mass226.10
IUPAC Namebutyl 2-(3-fluorophenoxy)acetate
SMILESCCCCOC(=O)COc1cccc(F)c1
InChIInChI=1S/C12H15FO3/c1-2-3-7-15-12(14)9-16-11-6-4-5-10(13)8-11/h4-6,8H,2-3,7,9H2,1H3
InChIKeyIAWBPZJWTWEOKO-UHFFFAOYSA-N
XLogP2.55
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.25
LogP ≤ 52.55
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

butyl 2-(3-methylsulfonylphenoxy)acetate
CID 54942460
butyl 2-(3-acetamidophenoxy)acetate
CID 54941709
2-(3-fluorophenoxy)-N-pentylacetamide
CID 110756252
propyl 2-(3-methylphenoxy)acetate
CID 78907736
6-(3-fluorophenoxy)hexan-3-one
CID 106801939
propyl 2-(3-ethylphenoxy)acetate
CID 71628037
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-(3-fluorophenoxy)acetate
CID 8914767
methyl 3-(3-fluorophenoxy)propanoate
CID 28889468
butyl 2-[4-(hydroxymethyl)phenoxy]acetate
CID 54941444
butyl 2-(1,3-benzodioxol-5-yloxy)acetate
CID 54941607
dodecyl 2-(3-tert-butyl-4-hydroxyphenoxy)acetate
CID 20717503
butyl 2-(2-phenoxyethoxy)acetate
CID 54941982

Frequently Asked Questions

What is the IUPAC name of butyl 2-(3-fluorophenoxy)acetate?
The IUPAC name of butyl 2-(3-fluorophenoxy)acetate (CID 60644291) is butyl 2-(3-fluorophenoxy)acetate.
What is the SMILES notation for butyl 2-(3-fluorophenoxy)acetate?
The canonical SMILES for butyl 2-(3-fluorophenoxy)acetate is CCCCOC(=O)COc1cccc(F)c1.
What is the InChIKey of butyl 2-(3-fluorophenoxy)acetate?
The InChIKey is IAWBPZJWTWEOKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FO3/c1-2-3-7-15-12(14)9-16-11-6-4-5-10(13)8-11/h4-6,8H,2-3,7,9H2,1H3.
What are the key properties of butyl 2-(3-fluorophenoxy)acetate?
butyl 2-(3-fluorophenoxy)acetate has a molecular weight of 226.25 g/mol, XLogP of 2.55, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(3-fluorophenoxy)acetate is sourced from PubChem (CID 60644291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).