2-[1-(4-chloroanilino)-2,2,2-trifluoroethylidene]propanedinitrile

C11H5ClF3N3 — CID 134852123

IUPAC2-[1-(4-chloroanilino)-2,2,2-trifluoroethylidene]propanedinitrile
SMILESN#CC(C#N)=C(Nc1ccc(Cl)cc1)C(F)(F)F
InChIInChI=1S/C11H5ClF3N3/c12-8-1-3-9(4-2-8)18-10(11(13,14)15)7(5-16)6-17/h1-4,18H
InChIKeyNQVBMVYBPLQQLT-UHFFFAOYSA-N
MW271.63 g/mol
LogP3.62
Rot. Bonds2

About 2-[1-(4-chloroanilino)-2,2,2-trifluoroethylidene]propanedinitrile

2-[1-(4-chloroanilino)-2,2,2-trifluoroethylidene]propanedinitrile (PubChem CID 134852123) has the molecular formula C11H5ClF3N3 and a molecular weight of 271.63 g/mol. Its IUPAC name is 2-[1-(4-chloroanilino)-2,2,2-trifluoroethylidene]propanedinitrile.

Molecular Properties

Compound Name2-[1-(4-chloroanilino)-2,2,2-trifluoroethylidene]propanedinitrile
PubChem CID134852123
Molecular FormulaC11H5ClF3N3
Molecular Weight271.63 g/mol
Exact Mass271.01
IUPAC Name2-[1-(4-chloroanilino)-2,2,2-trifluoroethylidene]propanedinitrile
SMILESN#CC(C#N)=C(Nc1ccc(Cl)cc1)C(F)(F)F
InChIInChI=1S/C11H5ClF3N3/c12-8-1-3-9(4-2-8)18-10(11(13,14)15)7(5-16)6-17/h1-4,18H
InChIKeyNQVBMVYBPLQQLT-UHFFFAOYSA-N
XLogP3.62
TPSA59.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.63
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(4-chloroanilino)-2,2,2-trifluoroethylidene]propanedinitrile?
The IUPAC name of 2-[1-(4-chloroanilino)-2,2,2-trifluoroethylidene]propanedinitrile (CID 134852123) is 2-[1-(4-chloroanilino)-2,2,2-trifluoroethylidene]propanedinitrile.
What is the SMILES notation for 2-[1-(4-chloroanilino)-2,2,2-trifluoroethylidene]propanedinitrile?
The canonical SMILES for 2-[1-(4-chloroanilino)-2,2,2-trifluoroethylidene]propanedinitrile is N#CC(C#N)=C(Nc1ccc(Cl)cc1)C(F)(F)F.
What is the InChIKey of 2-[1-(4-chloroanilino)-2,2,2-trifluoroethylidene]propanedinitrile?
The InChIKey is NQVBMVYBPLQQLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5ClF3N3/c12-8-1-3-9(4-2-8)18-10(11(13,14)15)7(5-16)6-17/h1-4,18H.
What are the key properties of 2-[1-(4-chloroanilino)-2,2,2-trifluoroethylidene]propanedinitrile?
2-[1-(4-chloroanilino)-2,2,2-trifluoroethylidene]propanedinitrile has a molecular weight of 271.63 g/mol, XLogP of 3.62, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-chloroanilino)-2,2,2-trifluoroethylidene]propanedinitrile is sourced from PubChem (CID 134852123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).