ethyl 2,2-difluoro-5-phenoxypentanoate

C13H16F2O3 — CID 163363293

IUPACethyl 2,2-difluoro-5-phenoxypentanoate
SMILESCCOC(=O)C(F)(F)CCCOc1ccccc1
InChIInChI=1S/C13H16F2O3/c1-2-17-12(16)13(14,15)9-6-10-18-11-7-4-3-5-8-11/h3-5,7-8H,2,6,9-10H2,1H3
InChIKeyGPXWINFLLPURAQ-UHFFFAOYSA-N
MW258.26 g/mol
LogP3.04
Rot. Bonds7

About ethyl 2,2-difluoro-5-phenoxypentanoate

ethyl 2,2-difluoro-5-phenoxypentanoate (PubChem CID 163363293) has the molecular formula C13H16F2O3 and a molecular weight of 258.26 g/mol. Its IUPAC name is ethyl 2,2-difluoro-5-phenoxypentanoate.

Molecular Properties

Compound Nameethyl 2,2-difluoro-5-phenoxypentanoate
PubChem CID163363293
Molecular FormulaC13H16F2O3
Molecular Weight258.26 g/mol
Exact Mass258.11
IUPAC Nameethyl 2,2-difluoro-5-phenoxypentanoate
SMILESCCOC(=O)C(F)(F)CCCOc1ccccc1
InChIInChI=1S/C13H16F2O3/c1-2-17-12(16)13(14,15)9-6-10-18-11-7-4-3-5-8-11/h3-5,7-8H,2,6,9-10H2,1H3
InChIKeyGPXWINFLLPURAQ-UHFFFAOYSA-N
XLogP3.04
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.26
LogP ≤ 53.04
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

diethyl 2,2,9,9-tetrafluorodecanedioate
CID 10065200
butyl 2,2-dimethyl-5-phenoxypentanoate
CID 163881826
ethyl 3-phenoxypropanoate;hydrochloride
CID 172712926
1-amino-2-methyl-5-phenoxypentan-2-ol
CID 64814632
ethyl 2-chloro-2-methyl-3-phenoxypropanoate
CID 23615645
2-ethoxycarbonyl-5-phenoxypentanoic acid
CID 54066512
ethyl 3-(cyanomethyl)-2,2-difluoro-4-phenoxybutanoate
CID 46177420
ethyl 3-(4,4,4-trifluorobutoxy)benzoate
CID 70828760
ethyl 4-[tert-butyl(diphenyl)silyl]oxy-2,2-difluorobutanoate
CID 140759715
ethyl 3-(4-phenoxyphenoxy)propyl carbonate
CID 10358376
ethyl 2,2-difluoro-2-(4-propoxyphenoxy)acetate
CID 66452413
ethyl 2,2-difluoro-2-(4-propoxyphenyl)acetate
CID 55120663

Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-difluoro-5-phenoxypentanoate?
The IUPAC name of ethyl 2,2-difluoro-5-phenoxypentanoate (CID 163363293) is ethyl 2,2-difluoro-5-phenoxypentanoate.
What is the SMILES notation for ethyl 2,2-difluoro-5-phenoxypentanoate?
The canonical SMILES for ethyl 2,2-difluoro-5-phenoxypentanoate is CCOC(=O)C(F)(F)CCCOc1ccccc1.
What is the InChIKey of ethyl 2,2-difluoro-5-phenoxypentanoate?
The InChIKey is GPXWINFLLPURAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2O3/c1-2-17-12(16)13(14,15)9-6-10-18-11-7-4-3-5-8-11/h3-5,7-8H,2,6,9-10H2,1H3.
What are the key properties of ethyl 2,2-difluoro-5-phenoxypentanoate?
ethyl 2,2-difluoro-5-phenoxypentanoate has a molecular weight of 258.26 g/mol, XLogP of 3.04, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-difluoro-5-phenoxypentanoate is sourced from PubChem (CID 163363293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).