ethyl 4-cyano-2-(trifluoromethyl)pentanoate

C9H12F3NO2 — CID 174752311

IUPACethyl 4-cyano-2-(trifluoromethyl)pentanoate
SMILESCCOC(=O)C(CC(C)C#N)C(F)(F)F
InChIInChI=1S/C9H12F3NO2/c1-3-15-8(14)7(9(10,11)12)4-6(2)5-13/h6-7H,3-4H2,1-2H3
InChIKeyUNHNEMKIFVFBPO-UHFFFAOYSA-N
MW223.19 g/mol
LogP2.28
Rot. Bonds4

About ethyl 4-cyano-2-(trifluoromethyl)pentanoate

ethyl 4-cyano-2-(trifluoromethyl)pentanoate (PubChem CID 174752311) has the molecular formula C9H12F3NO2 and a molecular weight of 223.19 g/mol. Its IUPAC name is ethyl 4-cyano-2-(trifluoromethyl)pentanoate.

Molecular Properties

Compound Nameethyl 4-cyano-2-(trifluoromethyl)pentanoate
PubChem CID174752311
Molecular FormulaC9H12F3NO2
Molecular Weight223.19 g/mol
Exact Mass223.08
IUPAC Nameethyl 4-cyano-2-(trifluoromethyl)pentanoate
SMILESCCOC(=O)C(CC(C)C#N)C(F)(F)F
InChIInChI=1S/C9H12F3NO2/c1-3-15-8(14)7(9(10,11)12)4-6(2)5-13/h6-7H,3-4H2,1-2H3
InChIKeyUNHNEMKIFVFBPO-UHFFFAOYSA-N
XLogP2.28
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.19
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-cyano-2-(trifluoromethyl)pentanoate?
The IUPAC name of ethyl 4-cyano-2-(trifluoromethyl)pentanoate (CID 174752311) is ethyl 4-cyano-2-(trifluoromethyl)pentanoate.
What is the SMILES notation for ethyl 4-cyano-2-(trifluoromethyl)pentanoate?
The canonical SMILES for ethyl 4-cyano-2-(trifluoromethyl)pentanoate is CCOC(=O)C(CC(C)C#N)C(F)(F)F.
What is the InChIKey of ethyl 4-cyano-2-(trifluoromethyl)pentanoate?
The InChIKey is UNHNEMKIFVFBPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3NO2/c1-3-15-8(14)7(9(10,11)12)4-6(2)5-13/h6-7H,3-4H2,1-2H3.
What are the key properties of ethyl 4-cyano-2-(trifluoromethyl)pentanoate?
ethyl 4-cyano-2-(trifluoromethyl)pentanoate has a molecular weight of 223.19 g/mol, XLogP of 2.28, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-cyano-2-(trifluoromethyl)pentanoate is sourced from PubChem (CID 174752311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).