2-(2,2-diethoxyethyl)-4,4,4-trifluoro-3-oxobutanenitrile

C10H14F3NO3 — CID 21459534

IUPAC2-(2,2-diethoxyethyl)-4,4,4-trifluoro-3-oxobutanenitrile
SMILESCCOC(CC(C#N)C(=O)C(F)(F)F)OCC
InChIInChI=1S/C10H14F3NO3/c1-3-16-8(17-4-2)5-7(6-14)9(15)10(11,12)13/h7-8H,3-5H2,1-2H3
InChIKeyCWNIAURETMLVLT-UHFFFAOYSA-N
MW253.22 g/mol
LogP2.05
Rot. Bonds7

About 2-(2,2-diethoxyethyl)-4,4,4-trifluoro-3-oxobutanenitrile

2-(2,2-diethoxyethyl)-4,4,4-trifluoro-3-oxobutanenitrile (PubChem CID 21459534) has the molecular formula C10H14F3NO3 and a molecular weight of 253.22 g/mol. Its IUPAC name is 2-(2,2-diethoxyethyl)-4,4,4-trifluoro-3-oxobutanenitrile.

Molecular Properties

Compound Name2-(2,2-diethoxyethyl)-4,4,4-trifluoro-3-oxobutanenitrile
PubChem CID21459534
Molecular FormulaC10H14F3NO3
Molecular Weight253.22 g/mol
Exact Mass253.09
IUPAC Name2-(2,2-diethoxyethyl)-4,4,4-trifluoro-3-oxobutanenitrile
SMILESCCOC(CC(C#N)C(=O)C(F)(F)F)OCC
InChIInChI=1S/C10H14F3NO3/c1-3-16-8(17-4-2)5-7(6-14)9(15)10(11,12)13/h7-8H,3-5H2,1-2H3
InChIKeyCWNIAURETMLVLT-UHFFFAOYSA-N
XLogP2.05
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.22
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_keto_A(2)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2-diethoxyethyl)-4,4,4-trifluoro-3-oxobutanenitrile?
The IUPAC name of 2-(2,2-diethoxyethyl)-4,4,4-trifluoro-3-oxobutanenitrile (CID 21459534) is 2-(2,2-diethoxyethyl)-4,4,4-trifluoro-3-oxobutanenitrile.
What is the SMILES notation for 2-(2,2-diethoxyethyl)-4,4,4-trifluoro-3-oxobutanenitrile?
The canonical SMILES for 2-(2,2-diethoxyethyl)-4,4,4-trifluoro-3-oxobutanenitrile is CCOC(CC(C#N)C(=O)C(F)(F)F)OCC.
What is the InChIKey of 2-(2,2-diethoxyethyl)-4,4,4-trifluoro-3-oxobutanenitrile?
The InChIKey is CWNIAURETMLVLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3NO3/c1-3-16-8(17-4-2)5-7(6-14)9(15)10(11,12)13/h7-8H,3-5H2,1-2H3.
What are the key properties of 2-(2,2-diethoxyethyl)-4,4,4-trifluoro-3-oxobutanenitrile?
2-(2,2-diethoxyethyl)-4,4,4-trifluoro-3-oxobutanenitrile has a molecular weight of 253.22 g/mol, XLogP of 2.05, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-diethoxyethyl)-4,4,4-trifluoro-3-oxobutanenitrile is sourced from PubChem (CID 21459534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).