ethyl (2R)-2-cyano-2-fluorodecanoate

C13H22FNO2 — CID 125471254

IUPACethyl (2R)-2-cyano-2-fluorodecanoate
SMILESCCCCCCCC[C@@](F)(C#N)C(=O)OCC
InChIInChI=1S/C13H22FNO2/c1-3-5-6-7-8-9-10-13(14,11-15)12(16)17-4-2/h3-10H2,1-2H3/t13-/m1/s1
InChIKeyPPTAWJIZQUNFKC-CYBMUJFWSA-N
MW243.32 g/mol
LogP3.53
Rot. Bonds9

About ethyl (2R)-2-cyano-2-fluorodecanoate

ethyl (2R)-2-cyano-2-fluorodecanoate (PubChem CID 125471254) has the molecular formula C13H22FNO2 and a molecular weight of 243.32 g/mol. Its IUPAC name is ethyl (2R)-2-cyano-2-fluorodecanoate.

Molecular Properties

Compound Nameethyl (2R)-2-cyano-2-fluorodecanoate
PubChem CID125471254
Molecular FormulaC13H22FNO2
Molecular Weight243.32 g/mol
Exact Mass243.16
IUPAC Nameethyl (2R)-2-cyano-2-fluorodecanoate
SMILESCCCCCCCC[C@@](F)(C#N)C(=O)OCC
InChIInChI=1S/C13H22FNO2/c1-3-5-6-7-8-9-10-13(14,11-15)12(16)17-4-2/h3-10H2,1-2H3/t13-/m1/s1
InChIKeyPPTAWJIZQUNFKC-CYBMUJFWSA-N
XLogP3.53
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.32
LogP ≤ 53.53
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

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-cyano-2-fluorodecanoate?
The IUPAC name of ethyl (2R)-2-cyano-2-fluorodecanoate (CID 125471254) is ethyl (2R)-2-cyano-2-fluorodecanoate.
What is the SMILES notation for ethyl (2R)-2-cyano-2-fluorodecanoate?
The canonical SMILES for ethyl (2R)-2-cyano-2-fluorodecanoate is CCCCCCCC[C@@](F)(C#N)C(=O)OCC.
What is the InChIKey of ethyl (2R)-2-cyano-2-fluorodecanoate?
The InChIKey is PPTAWJIZQUNFKC-CYBMUJFWSA-N. The full InChI is InChI=1S/C13H22FNO2/c1-3-5-6-7-8-9-10-13(14,11-15)12(16)17-4-2/h3-10H2,1-2H3/t13-/m1/s1.
What are the key properties of ethyl (2R)-2-cyano-2-fluorodecanoate?
ethyl (2R)-2-cyano-2-fluorodecanoate has a molecular weight of 243.32 g/mol, XLogP of 3.53, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-cyano-2-fluorodecanoate is sourced from PubChem (CID 125471254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).