N-(6-chloro-2,2,3,3-tetrafluoro-1,4-benzodioxin-7-yl)-2-cyanoacetamide

C11H5ClF4N2O3 — CID 168522276

IUPACN-(6-chloro-2,2,3,3-tetrafluoro-1,4-benzodioxin-7-yl)-2-cyanoacetamide
SMILESN#CCC(=O)Nc1cc2c(cc1Cl)OC(F)(F)C(F)(F)O2
InChIInChI=1S/C11H5ClF4N2O3/c12-5-3-7-8(4-6(5)18-9(19)1-2-17)21-11(15,16)10(13,14)20-7/h3-4H,1H2,(H,18,19)
InChIKeyGSIGFKDQQRFBNL-UHFFFAOYSA-N
MW324.62 g/mol
LogP3.15
Rot. Bonds2

About N-(6-chloro-2,2,3,3-tetrafluoro-1,4-benzodioxin-7-yl)-2-cyanoacetamide

N-(6-chloro-2,2,3,3-tetrafluoro-1,4-benzodioxin-7-yl)-2-cyanoacetamide (PubChem CID 168522276) has the molecular formula C11H5ClF4N2O3 and a molecular weight of 324.62 g/mol. Its IUPAC name is N-(6-chloro-2,2,3,3-tetrafluoro-1,4-benzodioxin-7-yl)-2-cyanoacetamide.

Molecular Properties

Compound NameN-(6-chloro-2,2,3,3-tetrafluoro-1,4-benzodioxin-7-yl)-2-cyanoacetamide
PubChem CID168522276
Molecular FormulaC11H5ClF4N2O3
Molecular Weight324.62 g/mol
Exact Mass323.99
IUPAC NameN-(6-chloro-2,2,3,3-tetrafluoro-1,4-benzodioxin-7-yl)-2-cyanoacetamide
SMILESN#CCC(=O)Nc1cc2c(cc1Cl)OC(F)(F)C(F)(F)O2
InChIInChI=1S/C11H5ClF4N2O3/c12-5-3-7-8(4-6(5)18-9(19)1-2-17)21-11(15,16)10(13,14)20-7/h3-4H,1H2,(H,18,19)
InChIKeyGSIGFKDQQRFBNL-UHFFFAOYSA-N
XLogP3.15
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.62
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-cyano-N-(2,4-dichlorophenyl)acetamide
CID 693146
N-(4-bromo-2-chlorophenyl)-2-cyanoacetamide
CID 43347407
2-cyano-N-(2,5-dichloro-4-nitrophenyl)acetamide
CID 168520132
N-(5-chloro-2-fluorophenyl)-2-cyanoacetamide
CID 43438521
N-(4-chloro-5-fluoro-2-hydroxyphenyl)-2-cyanoacetamide
CID 168522906
N-(5-chloro-2,4-disulfamoylphenyl)-2-cyanoacetamide
CID 168520102
methyl 3-chloro-4-[(2-cyanoacetyl)amino]benzoate
CID 83311952
N-(2-bromo-3,5-dichloro-4-fluorophenyl)-2-cyanoacetamide
CID 168522300
3-[(6-chloro-1,3-benzodioxol-5-yl)amino]-3-oxopropanoic acid
CID 62231463
2-cyano-N-(2,3-dichloro-4-fluorophenyl)acetamide
CID 168520371
2-cyano-N-(2,6-dichloro-4-cyanophenyl)acetamide
CID 168524089
2-cyano-N-(2,4-dibromo-6-chloro-3-fluorophenyl)acetamide
CID 168521788

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-2,2,3,3-tetrafluoro-1,4-benzodioxin-7-yl)-2-cyanoacetamide?
The IUPAC name of N-(6-chloro-2,2,3,3-tetrafluoro-1,4-benzodioxin-7-yl)-2-cyanoacetamide (CID 168522276) is N-(6-chloro-2,2,3,3-tetrafluoro-1,4-benzodioxin-7-yl)-2-cyanoacetamide.
What is the SMILES notation for N-(6-chloro-2,2,3,3-tetrafluoro-1,4-benzodioxin-7-yl)-2-cyanoacetamide?
The canonical SMILES for N-(6-chloro-2,2,3,3-tetrafluoro-1,4-benzodioxin-7-yl)-2-cyanoacetamide is N#CCC(=O)Nc1cc2c(cc1Cl)OC(F)(F)C(F)(F)O2.
What is the InChIKey of N-(6-chloro-2,2,3,3-tetrafluoro-1,4-benzodioxin-7-yl)-2-cyanoacetamide?
The InChIKey is GSIGFKDQQRFBNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5ClF4N2O3/c12-5-3-7-8(4-6(5)18-9(19)1-2-17)21-11(15,16)10(13,14)20-7/h3-4H,1H2,(H,18,19).
What are the key properties of N-(6-chloro-2,2,3,3-tetrafluoro-1,4-benzodioxin-7-yl)-2-cyanoacetamide?
N-(6-chloro-2,2,3,3-tetrafluoro-1,4-benzodioxin-7-yl)-2-cyanoacetamide has a molecular weight of 324.62 g/mol, XLogP of 3.15, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-2,2,3,3-tetrafluoro-1,4-benzodioxin-7-yl)-2-cyanoacetamide is sourced from PubChem (CID 168522276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).