2-(3-oxobutyl)-2-(3,3,3-trifluoropropyl)propanedinitrile

C10H11F3N2O — CID 58879046

IUPAC2-(3-oxobutyl)-2-(3,3,3-trifluoropropyl)propanedinitrile
SMILESCC(=O)CCC(C#N)(C#N)CCC(F)(F)F
InChIInChI=1S/C10H11F3N2O/c1-8(16)2-3-9(6-14,7-15)4-5-10(11,12)13/h2-5H2,1H3
InChIKeyCHMCAUCZIQVBGW-UHFFFAOYSA-N
MW232.20 g/mol
LogP2.73
Rot. Bonds5

About 2-(3-oxobutyl)-2-(3,3,3-trifluoropropyl)propanedinitrile

2-(3-oxobutyl)-2-(3,3,3-trifluoropropyl)propanedinitrile (PubChem CID 58879046) has the molecular formula C10H11F3N2O and a molecular weight of 232.20 g/mol. Its IUPAC name is 2-(3-oxobutyl)-2-(3,3,3-trifluoropropyl)propanedinitrile.

Molecular Properties

Compound Name2-(3-oxobutyl)-2-(3,3,3-trifluoropropyl)propanedinitrile
PubChem CID58879046
Molecular FormulaC10H11F3N2O
Molecular Weight232.20 g/mol
Exact Mass232.08
IUPAC Name2-(3-oxobutyl)-2-(3,3,3-trifluoropropyl)propanedinitrile
SMILESCC(=O)CCC(C#N)(C#N)CCC(F)(F)F
InChIInChI=1S/C10H11F3N2O/c1-8(16)2-3-9(6-14,7-15)4-5-10(11,12)13/h2-5H2,1H3
InChIKeyCHMCAUCZIQVBGW-UHFFFAOYSA-N
XLogP2.73
TPSA64.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.20
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-oxobutyl)-2-(3,3,3-trifluoropropyl)propanedinitrile?
The IUPAC name of 2-(3-oxobutyl)-2-(3,3,3-trifluoropropyl)propanedinitrile (CID 58879046) is 2-(3-oxobutyl)-2-(3,3,3-trifluoropropyl)propanedinitrile.
What is the SMILES notation for 2-(3-oxobutyl)-2-(3,3,3-trifluoropropyl)propanedinitrile?
The canonical SMILES for 2-(3-oxobutyl)-2-(3,3,3-trifluoropropyl)propanedinitrile is CC(=O)CCC(C#N)(C#N)CCC(F)(F)F.
What is the InChIKey of 2-(3-oxobutyl)-2-(3,3,3-trifluoropropyl)propanedinitrile?
The InChIKey is CHMCAUCZIQVBGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3N2O/c1-8(16)2-3-9(6-14,7-15)4-5-10(11,12)13/h2-5H2,1H3.
What are the key properties of 2-(3-oxobutyl)-2-(3,3,3-trifluoropropyl)propanedinitrile?
2-(3-oxobutyl)-2-(3,3,3-trifluoropropyl)propanedinitrile has a molecular weight of 232.20 g/mol, XLogP of 2.73, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-oxobutyl)-2-(3,3,3-trifluoropropyl)propanedinitrile is sourced from PubChem (CID 58879046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).