2-(1,1,1,3,3-pentafluoropropan-2-ylidene)propanedinitrile

C6HF5N2 — CID 118589404

IUPAC2-(1,1,1,3,3-pentafluoropropan-2-ylidene)propanedinitrile
SMILESN#CC(C#N)=C(C(F)F)C(F)(F)F
InChIInChI=1S/C6HF5N2/c7-5(8)4(6(9,10)11)3(1-12)2-13/h5H
InChIKeyRBICLFYEDLXKIM-UHFFFAOYSA-N
MW196.08 g/mol
LogP2.16
Rot. Bonds1

About 2-(1,1,1,3,3-pentafluoropropan-2-ylidene)propanedinitrile

2-(1,1,1,3,3-pentafluoropropan-2-ylidene)propanedinitrile (PubChem CID 118589404) has the molecular formula C6HF5N2 and a molecular weight of 196.08 g/mol. Its IUPAC name is 2-(1,1,1,3,3-pentafluoropropan-2-ylidene)propanedinitrile.

Molecular Properties

Compound Name2-(1,1,1,3,3-pentafluoropropan-2-ylidene)propanedinitrile
PubChem CID118589404
Molecular FormulaC6HF5N2
Molecular Weight196.08 g/mol
Exact Mass196.01
IUPAC Name2-(1,1,1,3,3-pentafluoropropan-2-ylidene)propanedinitrile
SMILESN#CC(C#N)=C(C(F)F)C(F)(F)F
InChIInChI=1S/C6HF5N2/c7-5(8)4(6(9,10)11)3(1-12)2-13/h5H
InChIKeyRBICLFYEDLXKIM-UHFFFAOYSA-N
XLogP2.16
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.08
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1,1,3,3-pentafluoropropan-2-ylidene)propanedinitrile?
The IUPAC name of 2-(1,1,1,3,3-pentafluoropropan-2-ylidene)propanedinitrile (CID 118589404) is 2-(1,1,1,3,3-pentafluoropropan-2-ylidene)propanedinitrile.
What is the SMILES notation for 2-(1,1,1,3,3-pentafluoropropan-2-ylidene)propanedinitrile?
The canonical SMILES for 2-(1,1,1,3,3-pentafluoropropan-2-ylidene)propanedinitrile is N#CC(C#N)=C(C(F)F)C(F)(F)F.
What is the InChIKey of 2-(1,1,1,3,3-pentafluoropropan-2-ylidene)propanedinitrile?
The InChIKey is RBICLFYEDLXKIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6HF5N2/c7-5(8)4(6(9,10)11)3(1-12)2-13/h5H.
What are the key properties of 2-(1,1,1,3,3-pentafluoropropan-2-ylidene)propanedinitrile?
2-(1,1,1,3,3-pentafluoropropan-2-ylidene)propanedinitrile has a molecular weight of 196.08 g/mol, XLogP of 2.16, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1,1,3,3-pentafluoropropan-2-ylidene)propanedinitrile is sourced from PubChem (CID 118589404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).