ethyl 3-cyano-2-(3-fluorophenyl)propanoate

C12H12FNO2 — CID 19882602

IUPACethyl 3-cyano-2-(3-fluorophenyl)propanoate
SMILESCCOC(=O)C(CC#N)c1cccc(F)c1
InChIInChI=1S/C12H12FNO2/c1-2-16-12(15)11(6-7-14)9-4-3-5-10(13)8-9/h3-5,8,11H,2,6H2,1H3
InChIKeyNEKADQLVYYXBFQ-UHFFFAOYSA-N
MW221.23 g/mol
LogP2.39
Rot. Bonds4

About ethyl 3-cyano-2-(3-fluorophenyl)propanoate

ethyl 3-cyano-2-(3-fluorophenyl)propanoate (PubChem CID 19882602) has the molecular formula C12H12FNO2 and a molecular weight of 221.23 g/mol. Its IUPAC name is ethyl 3-cyano-2-(3-fluorophenyl)propanoate.

Molecular Properties

Compound Nameethyl 3-cyano-2-(3-fluorophenyl)propanoate
PubChem CID19882602
Molecular FormulaC12H12FNO2
Molecular Weight221.23 g/mol
Exact Mass221.09
IUPAC Nameethyl 3-cyano-2-(3-fluorophenyl)propanoate
SMILESCCOC(=O)C(CC#N)c1cccc(F)c1
InChIInChI=1S/C12H12FNO2/c1-2-16-12(15)11(6-7-14)9-4-3-5-10(13)8-9/h3-5,8,11H,2,6H2,1H3
InChIKeyNEKADQLVYYXBFQ-UHFFFAOYSA-N
XLogP2.39
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.23
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-cyano-2-(3-fluorophenyl)propanoate?
The IUPAC name of ethyl 3-cyano-2-(3-fluorophenyl)propanoate (CID 19882602) is ethyl 3-cyano-2-(3-fluorophenyl)propanoate.
What is the SMILES notation for ethyl 3-cyano-2-(3-fluorophenyl)propanoate?
The canonical SMILES for ethyl 3-cyano-2-(3-fluorophenyl)propanoate is CCOC(=O)C(CC#N)c1cccc(F)c1.
What is the InChIKey of ethyl 3-cyano-2-(3-fluorophenyl)propanoate?
The InChIKey is NEKADQLVYYXBFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FNO2/c1-2-16-12(15)11(6-7-14)9-4-3-5-10(13)8-9/h3-5,8,11H,2,6H2,1H3.
What are the key properties of ethyl 3-cyano-2-(3-fluorophenyl)propanoate?
ethyl 3-cyano-2-(3-fluorophenyl)propanoate has a molecular weight of 221.23 g/mol, XLogP of 2.39, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-cyano-2-(3-fluorophenyl)propanoate is sourced from PubChem (CID 19882602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).