2-cyanoethyl 3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propanoate

C8H7F6NO2 — CID 71671904

IUPAC2-cyanoethyl 3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propanoate
SMILESCC(C(=O)OCCC#N)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C8H7F6NO2/c1-6(7(9,10)11,8(12,13)14)5(16)17-4-2-3-15/h2,4H2,1H3
InChIKeyQABFGQYPWUABCY-UHFFFAOYSA-N
MW263.14 g/mol
LogP2.57
Rot. Bonds3

About 2-cyanoethyl 3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propanoate

2-cyanoethyl 3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propanoate (PubChem CID 71671904) has the molecular formula C8H7F6NO2 and a molecular weight of 263.14 g/mol. Its IUPAC name is 2-cyanoethyl 3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propanoate.

Molecular Properties

Compound Name2-cyanoethyl 3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propanoate
PubChem CID71671904
Molecular FormulaC8H7F6NO2
Molecular Weight263.14 g/mol
Exact Mass263.04
IUPAC Name2-cyanoethyl 3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propanoate
SMILESCC(C(=O)OCCC#N)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C8H7F6NO2/c1-6(7(9,10)11,8(12,13)14)5(16)17-4-2-3-15/h2,4H2,1H3
InChIKeyQABFGQYPWUABCY-UHFFFAOYSA-N
XLogP2.57
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.14
LogP ≤ 52.57
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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Frequently Asked Questions

What is the IUPAC name of 2-cyanoethyl 3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propanoate?
The IUPAC name of 2-cyanoethyl 3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propanoate (CID 71671904) is 2-cyanoethyl 3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propanoate.
What is the SMILES notation for 2-cyanoethyl 3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propanoate?
The canonical SMILES for 2-cyanoethyl 3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propanoate is CC(C(=O)OCCC#N)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-cyanoethyl 3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propanoate?
The InChIKey is QABFGQYPWUABCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F6NO2/c1-6(7(9,10)11,8(12,13)14)5(16)17-4-2-3-15/h2,4H2,1H3.
What are the key properties of 2-cyanoethyl 3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propanoate?
2-cyanoethyl 3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propanoate has a molecular weight of 263.14 g/mol, XLogP of 2.57, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyanoethyl 3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propanoate is sourced from PubChem (CID 71671904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).