ethyl 4-cyano-2-(fluoromethyl)butanoate

C8H12FNO2 — CID 141084892

IUPACethyl 4-cyano-2-(fluoromethyl)butanoate
SMILESCCOC(=O)C(CF)CCC#N
InChIInChI=1S/C8H12FNO2/c1-2-12-8(11)7(6-9)4-3-5-10/h7H,2-4,6H2,1H3
InChIKeyAPRSVIHAFBKDHJ-UHFFFAOYSA-N
MW173.19 g/mol
LogP1.44
Rot. Bonds5

About ethyl 4-cyano-2-(fluoromethyl)butanoate

ethyl 4-cyano-2-(fluoromethyl)butanoate (PubChem CID 141084892) has the molecular formula C8H12FNO2 and a molecular weight of 173.19 g/mol. Its IUPAC name is ethyl 4-cyano-2-(fluoromethyl)butanoate.

Molecular Properties

Compound Nameethyl 4-cyano-2-(fluoromethyl)butanoate
PubChem CID141084892
Molecular FormulaC8H12FNO2
Molecular Weight173.19 g/mol
Exact Mass173.09
IUPAC Nameethyl 4-cyano-2-(fluoromethyl)butanoate
SMILESCCOC(=O)C(CF)CCC#N
InChIInChI=1S/C8H12FNO2/c1-2-12-8(11)7(6-9)4-3-5-10/h7H,2-4,6H2,1H3
InChIKeyAPRSVIHAFBKDHJ-UHFFFAOYSA-N
XLogP1.44
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.19
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-cyano-2-(fluoromethyl)butanoate?
The IUPAC name of ethyl 4-cyano-2-(fluoromethyl)butanoate (CID 141084892) is ethyl 4-cyano-2-(fluoromethyl)butanoate.
What is the SMILES notation for ethyl 4-cyano-2-(fluoromethyl)butanoate?
The canonical SMILES for ethyl 4-cyano-2-(fluoromethyl)butanoate is CCOC(=O)C(CF)CCC#N.
What is the InChIKey of ethyl 4-cyano-2-(fluoromethyl)butanoate?
The InChIKey is APRSVIHAFBKDHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12FNO2/c1-2-12-8(11)7(6-9)4-3-5-10/h7H,2-4,6H2,1H3.
What are the key properties of ethyl 4-cyano-2-(fluoromethyl)butanoate?
ethyl 4-cyano-2-(fluoromethyl)butanoate has a molecular weight of 173.19 g/mol, XLogP of 1.44, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-cyano-2-(fluoromethyl)butanoate is sourced from PubChem (CID 141084892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).