ethyl 5,5-difluoro-5-phenylpentanoate

C13H16F2O2 — CID 132538459

IUPACethyl 5,5-difluoro-5-phenylpentanoate
SMILESCCOC(=O)CCCC(F)(F)c1ccccc1
InChIInChI=1S/C13H16F2O2/c1-2-17-12(16)9-6-10-13(14,15)11-7-4-3-5-8-11/h3-5,7-8H,2,6,9-10H2,1H3
InChIKeyVPJKUXVLSMOEPK-UHFFFAOYSA-N
MW242.27 g/mol
LogP3.51
Rot. Bonds6

About ethyl 5,5-difluoro-5-phenylpentanoate

ethyl 5,5-difluoro-5-phenylpentanoate (PubChem CID 132538459) has the molecular formula C13H16F2O2 and a molecular weight of 242.27 g/mol. Its IUPAC name is ethyl 5,5-difluoro-5-phenylpentanoate.

Molecular Properties

Compound Nameethyl 5,5-difluoro-5-phenylpentanoate
PubChem CID132538459
Molecular FormulaC13H16F2O2
Molecular Weight242.27 g/mol
Exact Mass242.11
IUPAC Nameethyl 5,5-difluoro-5-phenylpentanoate
SMILESCCOC(=O)CCCC(F)(F)c1ccccc1
InChIInChI=1S/C13H16F2O2/c1-2-17-12(16)9-6-10-13(14,15)11-7-4-3-5-8-11/h3-5,7-8H,2,6,9-10H2,1H3
InChIKeyVPJKUXVLSMOEPK-UHFFFAOYSA-N
XLogP3.51
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

6,6-difluoro-6-phenylhexan-3-one
CID 116789877
ethyl 5-phenylhex-5-enoate
CID 146276439
ethyl 5-ethyl-4-oxo-5-phenylheptanoate
CID 66323607
1,1-difluoroheptylbenzene
CID 12070547
ethyl 5-oxo-5-phenylsulfanylpentanoate
CID 15064894
ethyl 3-[chloro(triphenyl)-λ5-phosphanyl]propanoate
CID 175474238
ethyl 6-oxo-6-[4-(trifluoromethyl)phenyl]hexanoate
CID 24727520
ethyl 3-anilinopropanoate
CID 10910393
(6-ethoxy-6-oxohexyl)-triphenylphosphanium
CID 10345272
ethyl 7,8-dioxo-8-phenyloctanoate
CID 102494315
ethyl 2-(aminomethyl)-4,4-difluoro-2-methyl-4-phenylbutanoate
CID 106487028
ethyl 6-[4-(trifluoromethyl)phenyl]hexanoate
CID 11737774

Frequently Asked Questions

What is the IUPAC name of ethyl 5,5-difluoro-5-phenylpentanoate?
The IUPAC name of ethyl 5,5-difluoro-5-phenylpentanoate (CID 132538459) is ethyl 5,5-difluoro-5-phenylpentanoate.
What is the SMILES notation for ethyl 5,5-difluoro-5-phenylpentanoate?
The canonical SMILES for ethyl 5,5-difluoro-5-phenylpentanoate is CCOC(=O)CCCC(F)(F)c1ccccc1.
What is the InChIKey of ethyl 5,5-difluoro-5-phenylpentanoate?
The InChIKey is VPJKUXVLSMOEPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2O2/c1-2-17-12(16)9-6-10-13(14,15)11-7-4-3-5-8-11/h3-5,7-8H,2,6,9-10H2,1H3.
What are the key properties of ethyl 5,5-difluoro-5-phenylpentanoate?
ethyl 5,5-difluoro-5-phenylpentanoate has a molecular weight of 242.27 g/mol, XLogP of 3.51, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5,5-difluoro-5-phenylpentanoate is sourced from PubChem (CID 132538459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).