ethyl 2-cyano-6,6,6-trifluorohexanoate

C9H12F3NO2 — CID 115514814

IUPACethyl 2-cyano-6,6,6-trifluorohexanoate
SMILESCCOC(=O)C(C#N)CCCC(F)(F)F
InChIInChI=1S/C9H12F3NO2/c1-2-15-8(14)7(6-13)4-3-5-9(10,11)12/h7H,2-5H2,1H3
InChIKeyQXZZBZRQUCCPGO-UHFFFAOYSA-N
MW223.19 g/mol
LogP2.42
Rot. Bonds5

About ethyl 2-cyano-6,6,6-trifluorohexanoate

ethyl 2-cyano-6,6,6-trifluorohexanoate (PubChem CID 115514814) has the molecular formula C9H12F3NO2 and a molecular weight of 223.19 g/mol. Its IUPAC name is ethyl 2-cyano-6,6,6-trifluorohexanoate.

Molecular Properties

Compound Nameethyl 2-cyano-6,6,6-trifluorohexanoate
PubChem CID115514814
Molecular FormulaC9H12F3NO2
Molecular Weight223.19 g/mol
Exact Mass223.08
IUPAC Nameethyl 2-cyano-6,6,6-trifluorohexanoate
SMILESCCOC(=O)C(C#N)CCCC(F)(F)F
InChIInChI=1S/C9H12F3NO2/c1-2-15-8(14)7(6-13)4-3-5-9(10,11)12/h7H,2-5H2,1H3
InChIKeyQXZZBZRQUCCPGO-UHFFFAOYSA-N
XLogP2.42
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.19
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-6,6,6-trifluorohexanoate?
The IUPAC name of ethyl 2-cyano-6,6,6-trifluorohexanoate (CID 115514814) is ethyl 2-cyano-6,6,6-trifluorohexanoate.
What is the SMILES notation for ethyl 2-cyano-6,6,6-trifluorohexanoate?
The canonical SMILES for ethyl 2-cyano-6,6,6-trifluorohexanoate is CCOC(=O)C(C#N)CCCC(F)(F)F.
What is the InChIKey of ethyl 2-cyano-6,6,6-trifluorohexanoate?
The InChIKey is QXZZBZRQUCCPGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3NO2/c1-2-15-8(14)7(6-13)4-3-5-9(10,11)12/h7H,2-5H2,1H3.
What are the key properties of ethyl 2-cyano-6,6,6-trifluorohexanoate?
ethyl 2-cyano-6,6,6-trifluorohexanoate has a molecular weight of 223.19 g/mol, XLogP of 2.42, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-6,6,6-trifluorohexanoate is sourced from PubChem (CID 115514814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).