5-cyano-N-(2,2-dimethylpropyl)-2,3,4-trifluorobenzamide

C13H13F3N2O — CID 83406646

IUPAC5-cyano-N-(2,2-dimethylpropyl)-2,3,4-trifluorobenzamide
SMILESCC(C)(C)CNC(=O)c1cc(C#N)c(F)c(F)c1F
InChIInChI=1S/C13H13F3N2O/c1-13(2,3)6-18-12(19)8-4-7(5-17)9(14)11(16)10(8)15/h4H,6H2,1-3H3,(H,18,19)
InChIKeyJARHRYOVQHZQAG-UHFFFAOYSA-N
MW270.25 g/mol
LogP2.75
Rot. Bonds2

About 5-cyano-N-(2,2-dimethylpropyl)-2,3,4-trifluorobenzamide

5-cyano-N-(2,2-dimethylpropyl)-2,3,4-trifluorobenzamide (PubChem CID 83406646) has the molecular formula C13H13F3N2O and a molecular weight of 270.25 g/mol. Its IUPAC name is 5-cyano-N-(2,2-dimethylpropyl)-2,3,4-trifluorobenzamide.

Molecular Properties

Compound Name5-cyano-N-(2,2-dimethylpropyl)-2,3,4-trifluorobenzamide
PubChem CID83406646
Molecular FormulaC13H13F3N2O
Molecular Weight270.25 g/mol
Exact Mass270.10
IUPAC Name5-cyano-N-(2,2-dimethylpropyl)-2,3,4-trifluorobenzamide
SMILESCC(C)(C)CNC(=O)c1cc(C#N)c(F)c(F)c1F
InChIInChI=1S/C13H13F3N2O/c1-13(2,3)6-18-12(19)8-4-7(5-17)9(14)11(16)10(8)15/h4H,6H2,1-3H3,(H,18,19)
InChIKeyJARHRYOVQHZQAG-UHFFFAOYSA-N
XLogP2.75
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.25
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-cyano-N-(2,2-dimethylpropyl)-2,3,4-trifluorobenzamide?
The IUPAC name of 5-cyano-N-(2,2-dimethylpropyl)-2,3,4-trifluorobenzamide (CID 83406646) is 5-cyano-N-(2,2-dimethylpropyl)-2,3,4-trifluorobenzamide.
What is the SMILES notation for 5-cyano-N-(2,2-dimethylpropyl)-2,3,4-trifluorobenzamide?
The canonical SMILES for 5-cyano-N-(2,2-dimethylpropyl)-2,3,4-trifluorobenzamide is CC(C)(C)CNC(=O)c1cc(C#N)c(F)c(F)c1F.
What is the InChIKey of 5-cyano-N-(2,2-dimethylpropyl)-2,3,4-trifluorobenzamide?
The InChIKey is JARHRYOVQHZQAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2O/c1-13(2,3)6-18-12(19)8-4-7(5-17)9(14)11(16)10(8)15/h4H,6H2,1-3H3,(H,18,19).
What are the key properties of 5-cyano-N-(2,2-dimethylpropyl)-2,3,4-trifluorobenzamide?
5-cyano-N-(2,2-dimethylpropyl)-2,3,4-trifluorobenzamide has a molecular weight of 270.25 g/mol, XLogP of 2.75, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-N-(2,2-dimethylpropyl)-2,3,4-trifluorobenzamide is sourced from PubChem (CID 83406646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).