2-(2,3,5-trifluorophenyl)propanedinitrile

C9H3F3N2 — CID 119032046

IUPAC2-(2,3,5-trifluorophenyl)propanedinitrile
SMILESN#CC(C#N)c1cc(F)cc(F)c1F
InChIInChI=1S/C9H3F3N2/c10-6-1-7(5(3-13)4-14)9(12)8(11)2-6/h1-2,5H
InChIKeyVQLDASZDPSMLRZ-UHFFFAOYSA-N
MW196.13 g/mol
LogP2.23
Rot. Bonds1

About 2-(2,3,5-trifluorophenyl)propanedinitrile

2-(2,3,5-trifluorophenyl)propanedinitrile (PubChem CID 119032046) has the molecular formula C9H3F3N2 and a molecular weight of 196.13 g/mol. Its IUPAC name is 2-(2,3,5-trifluorophenyl)propanedinitrile.

Molecular Properties

Compound Name2-(2,3,5-trifluorophenyl)propanedinitrile
PubChem CID119032046
Molecular FormulaC9H3F3N2
Molecular Weight196.13 g/mol
Exact Mass196.02
IUPAC Name2-(2,3,5-trifluorophenyl)propanedinitrile
SMILESN#CC(C#N)c1cc(F)cc(F)c1F
InChIInChI=1S/C9H3F3N2/c10-6-1-7(5(3-13)4-14)9(12)8(11)2-6/h1-2,5H
InChIKeyVQLDASZDPSMLRZ-UHFFFAOYSA-N
XLogP2.23
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.13
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3,5-trifluorophenyl)propanedinitrile?
The IUPAC name of 2-(2,3,5-trifluorophenyl)propanedinitrile (CID 119032046) is 2-(2,3,5-trifluorophenyl)propanedinitrile.
What is the SMILES notation for 2-(2,3,5-trifluorophenyl)propanedinitrile?
The canonical SMILES for 2-(2,3,5-trifluorophenyl)propanedinitrile is N#CC(C#N)c1cc(F)cc(F)c1F.
What is the InChIKey of 2-(2,3,5-trifluorophenyl)propanedinitrile?
The InChIKey is VQLDASZDPSMLRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H3F3N2/c10-6-1-7(5(3-13)4-14)9(12)8(11)2-6/h1-2,5H.
What are the key properties of 2-(2,3,5-trifluorophenyl)propanedinitrile?
2-(2,3,5-trifluorophenyl)propanedinitrile has a molecular weight of 196.13 g/mol, XLogP of 2.23, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3,5-trifluorophenyl)propanedinitrile is sourced from PubChem (CID 119032046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).