[2-(acetyloxymethyl)-2-fluoro-4-phenylmethoxybutyl] acetate

C16H21FO5 — CID 54119592

IUPAC[2-(acetyloxymethyl)-2-fluoro-4-phenylmethoxybutyl] acetate
SMILESCC(=O)OCC(F)(CCOCc1ccccc1)COC(C)=O
InChIInChI=1S/C16H21FO5/c1-13(18)21-11-16(17,12-22-14(2)19)8-9-20-10-15-6-4-3-5-7-15/h3-7H,8-12H2,1-2H3
InChIKeyNMSCCZFWQBHUPK-UHFFFAOYSA-N
MW312.34 g/mol
LogP2.43
Rot. Bonds9

About [2-(acetyloxymethyl)-2-fluoro-4-phenylmethoxybutyl] acetate

[2-(acetyloxymethyl)-2-fluoro-4-phenylmethoxybutyl] acetate (PubChem CID 54119592) has the molecular formula C16H21FO5 and a molecular weight of 312.34 g/mol. Its IUPAC name is [2-(acetyloxymethyl)-2-fluoro-4-phenylmethoxybutyl] acetate.

Molecular Properties

Compound Name[2-(acetyloxymethyl)-2-fluoro-4-phenylmethoxybutyl] acetate
PubChem CID54119592
Molecular FormulaC16H21FO5
Molecular Weight312.34 g/mol
Exact Mass312.14
IUPAC Name[2-(acetyloxymethyl)-2-fluoro-4-phenylmethoxybutyl] acetate
SMILESCC(=O)OCC(F)(CCOCc1ccccc1)COC(C)=O
InChIInChI=1S/C16H21FO5/c1-13(18)21-11-16(17,12-22-14(2)19)8-9-20-10-15-6-4-3-5-7-15/h3-7H,8-12H2,1-2H3
InChIKeyNMSCCZFWQBHUPK-UHFFFAOYSA-N
XLogP2.43
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.34
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(benzoyloxymethyl)-2-fluoro-4-phenylmethoxybutyl] benzoate
CID 14215223
benzyl acetate
CID 8785
2-fluoro-2-(phenylmethoxymethyl)propanedioic acid
CID 67878922
acetic acid;phenylmethoxymethylbenzene
CID 175214238
ethyl 2-[2-(3,3-difluoro-5-phenylmethoxypentoxy)ethoxy]acetate
CID 138693919
(4-acetyloxy-2-fluoro-2-methyl-4-phenylmethoxybutyl) acetate
CID 67779035
benzyl acetate;molecular nitrogen
CID 174861862
benzyl acetate;carbamic acid
CID 159542161
2-methyl-3-oxo-2-(2-phenylmethoxyethyl)butanenitrile
CID 130537416
2-(3,3-difluoro-5-phenylmethoxypentoxy)ethanol
CID 138693605
benzyl acetate;formonitrile
CID 175329925
2-(2,2,2-trifluoroethoxy)ethoxymethylbenzene
CID 14221122

Frequently Asked Questions

What is the IUPAC name of [2-(acetyloxymethyl)-2-fluoro-4-phenylmethoxybutyl] acetate?
The IUPAC name of [2-(acetyloxymethyl)-2-fluoro-4-phenylmethoxybutyl] acetate (CID 54119592) is [2-(acetyloxymethyl)-2-fluoro-4-phenylmethoxybutyl] acetate.
What is the SMILES notation for [2-(acetyloxymethyl)-2-fluoro-4-phenylmethoxybutyl] acetate?
The canonical SMILES for [2-(acetyloxymethyl)-2-fluoro-4-phenylmethoxybutyl] acetate is CC(=O)OCC(F)(CCOCc1ccccc1)COC(C)=O.
What is the InChIKey of [2-(acetyloxymethyl)-2-fluoro-4-phenylmethoxybutyl] acetate?
The InChIKey is NMSCCZFWQBHUPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FO5/c1-13(18)21-11-16(17,12-22-14(2)19)8-9-20-10-15-6-4-3-5-7-15/h3-7H,8-12H2,1-2H3.
What are the key properties of [2-(acetyloxymethyl)-2-fluoro-4-phenylmethoxybutyl] acetate?
[2-(acetyloxymethyl)-2-fluoro-4-phenylmethoxybutyl] acetate has a molecular weight of 312.34 g/mol, XLogP of 2.43, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(acetyloxymethyl)-2-fluoro-4-phenylmethoxybutyl] acetate is sourced from PubChem (CID 54119592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).