3-chloro-N-(2-cyanopentan-2-yl)-2,4-difluorobenzamide

C13H13ClF2N2O — CID 166404805

IUPAC3-chloro-N-(2-cyanopentan-2-yl)-2,4-difluorobenzamide
SMILESCCCC(C)(C#N)NC(=O)c1ccc(F)c(Cl)c1F
InChIInChI=1S/C13H13ClF2N2O/c1-3-6-13(2,7-17)18-12(19)8-4-5-9(15)10(14)11(8)16/h4-5H,3,6H2,1-2H3,(H,18,19)
InChIKeyOVSXKYHBAAKMCY-UHFFFAOYSA-N
MW286.71 g/mol
LogP3.43
Rot. Bonds4

About 3-chloro-N-(2-cyanopentan-2-yl)-2,4-difluorobenzamide

3-chloro-N-(2-cyanopentan-2-yl)-2,4-difluorobenzamide (PubChem CID 166404805) has the molecular formula C13H13ClF2N2O and a molecular weight of 286.71 g/mol. Its IUPAC name is 3-chloro-N-(2-cyanopentan-2-yl)-2,4-difluorobenzamide.

Molecular Properties

Compound Name3-chloro-N-(2-cyanopentan-2-yl)-2,4-difluorobenzamide
PubChem CID166404805
Molecular FormulaC13H13ClF2N2O
Molecular Weight286.71 g/mol
Exact Mass286.07
IUPAC Name3-chloro-N-(2-cyanopentan-2-yl)-2,4-difluorobenzamide
SMILESCCCC(C)(C#N)NC(=O)c1ccc(F)c(Cl)c1F
InChIInChI=1S/C13H13ClF2N2O/c1-3-6-13(2,7-17)18-12(19)8-4-5-9(15)10(14)11(8)16/h4-5H,3,6H2,1-2H3,(H,18,19)
InChIKeyOVSXKYHBAAKMCY-UHFFFAOYSA-N
XLogP3.43
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.71
LogP ≤ 53.43
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 3-chloro-N-(2-cyanopentan-2-yl)-2,4-difluorobenzamide?
The IUPAC name of 3-chloro-N-(2-cyanopentan-2-yl)-2,4-difluorobenzamide (CID 166404805) is 3-chloro-N-(2-cyanopentan-2-yl)-2,4-difluorobenzamide.
What is the SMILES notation for 3-chloro-N-(2-cyanopentan-2-yl)-2,4-difluorobenzamide?
The canonical SMILES for 3-chloro-N-(2-cyanopentan-2-yl)-2,4-difluorobenzamide is CCCC(C)(C#N)NC(=O)c1ccc(F)c(Cl)c1F.
What is the InChIKey of 3-chloro-N-(2-cyanopentan-2-yl)-2,4-difluorobenzamide?
The InChIKey is OVSXKYHBAAKMCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClF2N2O/c1-3-6-13(2,7-17)18-12(19)8-4-5-9(15)10(14)11(8)16/h4-5H,3,6H2,1-2H3,(H,18,19).
What are the key properties of 3-chloro-N-(2-cyanopentan-2-yl)-2,4-difluorobenzamide?
3-chloro-N-(2-cyanopentan-2-yl)-2,4-difluorobenzamide has a molecular weight of 286.71 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(2-cyanopentan-2-yl)-2,4-difluorobenzamide is sourced from PubChem (CID 166404805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).