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

C11H13F3N2O — CID 58879038

IUPAC2-(3-oxopentyl)-2-(3,3,3-trifluoropropyl)propanedinitrile
SMILESCCC(=O)CCC(C#N)(C#N)CCC(F)(F)F
InChIInChI=1S/C11H13F3N2O/c1-2-9(17)3-4-10(7-15,8-16)5-6-11(12,13)14/h2-6H2,1H3
InChIKeyAPMSBJHZPSFCDM-UHFFFAOYSA-N
MW246.23 g/mol
LogP3.12
Rot. Bonds6

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

2-(3-oxopentyl)-2-(3,3,3-trifluoropropyl)propanedinitrile (PubChem CID 58879038) has the molecular formula C11H13F3N2O and a molecular weight of 246.23 g/mol. Its IUPAC name is 2-(3-oxopentyl)-2-(3,3,3-trifluoropropyl)propanedinitrile.

Molecular Properties

Compound Name2-(3-oxopentyl)-2-(3,3,3-trifluoropropyl)propanedinitrile
PubChem CID58879038
Molecular FormulaC11H13F3N2O
Molecular Weight246.23 g/mol
Exact Mass246.10
IUPAC Name2-(3-oxopentyl)-2-(3,3,3-trifluoropropyl)propanedinitrile
SMILESCCC(=O)CCC(C#N)(C#N)CCC(F)(F)F
InChIInChI=1S/C11H13F3N2O/c1-2-9(17)3-4-10(7-15,8-16)5-6-11(12,13)14/h2-6H2,1H3
InChIKeyAPMSBJHZPSFCDM-UHFFFAOYSA-N
XLogP3.12
TPSA64.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.23
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-oxopentyl)-2-(3,3,3-trifluoropropyl)propanedinitrile?
The IUPAC name of 2-(3-oxopentyl)-2-(3,3,3-trifluoropropyl)propanedinitrile (CID 58879038) is 2-(3-oxopentyl)-2-(3,3,3-trifluoropropyl)propanedinitrile.
What is the SMILES notation for 2-(3-oxopentyl)-2-(3,3,3-trifluoropropyl)propanedinitrile?
The canonical SMILES for 2-(3-oxopentyl)-2-(3,3,3-trifluoropropyl)propanedinitrile is CCC(=O)CCC(C#N)(C#N)CCC(F)(F)F.
What is the InChIKey of 2-(3-oxopentyl)-2-(3,3,3-trifluoropropyl)propanedinitrile?
The InChIKey is APMSBJHZPSFCDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N2O/c1-2-9(17)3-4-10(7-15,8-16)5-6-11(12,13)14/h2-6H2,1H3.
What are the key properties of 2-(3-oxopentyl)-2-(3,3,3-trifluoropropyl)propanedinitrile?
2-(3-oxopentyl)-2-(3,3,3-trifluoropropyl)propanedinitrile has a molecular weight of 246.23 g/mol, XLogP of 3.12, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-oxopentyl)-2-(3,3,3-trifluoropropyl)propanedinitrile is sourced from PubChem (CID 58879038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).