N-(2-cyanopropyl)-2,3,4,5,6-pentafluorobenzamide

C11H7F5N2O — CID 55102144

IUPACN-(2-cyanopropyl)-2,3,4,5,6-pentafluorobenzamide
SMILESCC(C#N)CNC(=O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C11H7F5N2O/c1-4(2-17)3-18-11(19)5-6(12)8(14)10(16)9(15)7(5)13/h4H,3H2,1H3,(H,18,19)
InChIKeyWHIWIYYKXYZGBH-UHFFFAOYSA-N
MW278.18 g/mol
LogP2.27
Rot. Bonds3

About N-(2-cyanopropyl)-2,3,4,5,6-pentafluorobenzamide

N-(2-cyanopropyl)-2,3,4,5,6-pentafluorobenzamide (PubChem CID 55102144) has the molecular formula C11H7F5N2O and a molecular weight of 278.18 g/mol. Its IUPAC name is N-(2-cyanopropyl)-2,3,4,5,6-pentafluorobenzamide.

Molecular Properties

Compound NameN-(2-cyanopropyl)-2,3,4,5,6-pentafluorobenzamide
PubChem CID55102144
Molecular FormulaC11H7F5N2O
Molecular Weight278.18 g/mol
Exact Mass278.05
IUPAC NameN-(2-cyanopropyl)-2,3,4,5,6-pentafluorobenzamide
SMILESCC(C#N)CNC(=O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C11H7F5N2O/c1-4(2-17)3-18-11(19)5-6(12)8(14)10(16)9(15)7(5)13/h4H,3H2,1H3,(H,18,19)
InChIKeyWHIWIYYKXYZGBH-UHFFFAOYSA-N
XLogP2.27
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.18
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-cyanopropyl)-2,3,4,5,6-pentafluorobenzamide?
The IUPAC name of N-(2-cyanopropyl)-2,3,4,5,6-pentafluorobenzamide (CID 55102144) is N-(2-cyanopropyl)-2,3,4,5,6-pentafluorobenzamide.
What is the SMILES notation for N-(2-cyanopropyl)-2,3,4,5,6-pentafluorobenzamide?
The canonical SMILES for N-(2-cyanopropyl)-2,3,4,5,6-pentafluorobenzamide is CC(C#N)CNC(=O)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of N-(2-cyanopropyl)-2,3,4,5,6-pentafluorobenzamide?
The InChIKey is WHIWIYYKXYZGBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F5N2O/c1-4(2-17)3-18-11(19)5-6(12)8(14)10(16)9(15)7(5)13/h4H,3H2,1H3,(H,18,19).
What are the key properties of N-(2-cyanopropyl)-2,3,4,5,6-pentafluorobenzamide?
N-(2-cyanopropyl)-2,3,4,5,6-pentafluorobenzamide has a molecular weight of 278.18 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanopropyl)-2,3,4,5,6-pentafluorobenzamide is sourced from PubChem (CID 55102144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).