butyl 2-fluoro-2-(2-methylphenyl)acetate

C13H17FO2 — CID 168864548

IUPACbutyl 2-fluoro-2-(2-methylphenyl)acetate
SMILESCCCCOC(=O)C(F)c1ccccc1C
InChIInChI=1S/C13H17FO2/c1-3-4-9-16-13(15)12(14)11-8-6-5-7-10(11)2/h5-8,12H,3-4,9H2,1-2H3
InChIKeyZHWKYCOSIQOIAJ-UHFFFAOYSA-N
MW224.28 g/mol
LogP3.35
Rot. Bonds5

About butyl 2-fluoro-2-(2-methylphenyl)acetate

butyl 2-fluoro-2-(2-methylphenyl)acetate (PubChem CID 168864548) has the molecular formula C13H17FO2 and a molecular weight of 224.28 g/mol. Its IUPAC name is butyl 2-fluoro-2-(2-methylphenyl)acetate.

Molecular Properties

Compound Namebutyl 2-fluoro-2-(2-methylphenyl)acetate
PubChem CID168864548
Molecular FormulaC13H17FO2
Molecular Weight224.28 g/mol
Exact Mass224.12
IUPAC Namebutyl 2-fluoro-2-(2-methylphenyl)acetate
SMILESCCCCOC(=O)C(F)c1ccccc1C
InChIInChI=1S/C13H17FO2/c1-3-4-9-16-13(15)12(14)11-8-6-5-7-10(11)2/h5-8,12H,3-4,9H2,1-2H3
InChIKeyZHWKYCOSIQOIAJ-UHFFFAOYSA-N
XLogP3.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.28
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(2,3-dimethylphenyl)-2-fluoroacetate
CID 79366968
propyl (2S)-2-bromo-2-(2-methylphenyl)acetate
CID 101158902
octyl 2-[2-(2-methylphenyl)phenyl]propanoate
CID 174522332
ethyl 2-(2-methylphenyl)-3-oxopropanoate
CID 13330266
ethyl 2-(2,5-dimethylphenyl)-2-fluoroacetate
CID 79366785
butyl prop-2-enoate;1,2-xylene
CID 70409011
3-ethoxy-2-(2-methylphenyl)-3-oxopropanoic acid
CID 103974778
CID 66989877
CID 66989877
argon;butyl 2-phenyl-2-sulfanylacetate
CID 161381761
pentyl (2R)-2-hydroxy-2-phenylacetate
CID 67071786
ethyl 2-(2-methylphenyl)-2-methylsulfanylacetate
CID 12946319
(2R)-3-butoxy-3-oxo-2-phenylpropanoic acid
CID 129385176

Frequently Asked Questions

What is the IUPAC name of butyl 2-fluoro-2-(2-methylphenyl)acetate?
The IUPAC name of butyl 2-fluoro-2-(2-methylphenyl)acetate (CID 168864548) is butyl 2-fluoro-2-(2-methylphenyl)acetate.
What is the SMILES notation for butyl 2-fluoro-2-(2-methylphenyl)acetate?
The canonical SMILES for butyl 2-fluoro-2-(2-methylphenyl)acetate is CCCCOC(=O)C(F)c1ccccc1C.
What is the InChIKey of butyl 2-fluoro-2-(2-methylphenyl)acetate?
The InChIKey is ZHWKYCOSIQOIAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FO2/c1-3-4-9-16-13(15)12(14)11-8-6-5-7-10(11)2/h5-8,12H,3-4,9H2,1-2H3.
What are the key properties of butyl 2-fluoro-2-(2-methylphenyl)acetate?
butyl 2-fluoro-2-(2-methylphenyl)acetate has a molecular weight of 224.28 g/mol, XLogP of 3.35, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-fluoro-2-(2-methylphenyl)acetate is sourced from PubChem (CID 168864548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).