2-(1-chloro-2,2,2-trifluoroethylidene)propanedinitrile

C5ClF3N2 — CID 12591685

IUPAC2-(1-chloro-2,2,2-trifluoroethylidene)propanedinitrile
SMILESN#CC(C#N)=C(Cl)C(F)(F)F
InChIInChI=1S/C5ClF3N2/c6-4(5(7,8)9)3(1-10)2-11
InChIKeyYNNSLJMJVZMJPG-UHFFFAOYSA-N
MW180.52 g/mol
LogP2.09
Rot. Bonds

About 2-(1-chloro-2,2,2-trifluoroethylidene)propanedinitrile

2-(1-chloro-2,2,2-trifluoroethylidene)propanedinitrile (PubChem CID 12591685) has the molecular formula C5ClF3N2 and a molecular weight of 180.52 g/mol. Its IUPAC name is 2-(1-chloro-2,2,2-trifluoroethylidene)propanedinitrile.

Molecular Properties

Compound Name2-(1-chloro-2,2,2-trifluoroethylidene)propanedinitrile
PubChem CID12591685
Molecular FormulaC5ClF3N2
Molecular Weight180.52 g/mol
Exact Mass179.97
IUPAC Name2-(1-chloro-2,2,2-trifluoroethylidene)propanedinitrile
SMILESN#CC(C#N)=C(Cl)C(F)(F)F
InChIInChI=1S/C5ClF3N2/c6-4(5(7,8)9)3(1-10)2-11
InChIKeyYNNSLJMJVZMJPG-UHFFFAOYSA-N
XLogP2.09
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.52
LogP ≤ 52.09
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-chloro-2,2,2-trifluoroethylidene)propanedinitrile?
The IUPAC name of 2-(1-chloro-2,2,2-trifluoroethylidene)propanedinitrile (CID 12591685) is 2-(1-chloro-2,2,2-trifluoroethylidene)propanedinitrile.
What is the SMILES notation for 2-(1-chloro-2,2,2-trifluoroethylidene)propanedinitrile?
The canonical SMILES for 2-(1-chloro-2,2,2-trifluoroethylidene)propanedinitrile is N#CC(C#N)=C(Cl)C(F)(F)F.
What is the InChIKey of 2-(1-chloro-2,2,2-trifluoroethylidene)propanedinitrile?
The InChIKey is YNNSLJMJVZMJPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5ClF3N2/c6-4(5(7,8)9)3(1-10)2-11.
What are the key properties of 2-(1-chloro-2,2,2-trifluoroethylidene)propanedinitrile?
2-(1-chloro-2,2,2-trifluoroethylidene)propanedinitrile has a molecular weight of 180.52 g/mol, XLogP of 2.09, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloro-2,2,2-trifluoroethylidene)propanedinitrile is sourced from PubChem (CID 12591685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).