3-chloro-5-cyano-2,4,6-trifluorobenzamide

C8H2ClF3N2O — CID 10243143

IUPAC3-chloro-5-cyano-2,4,6-trifluorobenzamide
SMILESN#Cc1c(F)c(Cl)c(F)c(C(N)=O)c1F
InChIInChI=1S/C8H2ClF3N2O/c9-4-6(11)2(1-13)5(10)3(7(4)12)8(14)15/h(H2,14,15)
InChIKeySSOFOGJSXIWOKL-UHFFFAOYSA-N
MW234.56 g/mol
LogP1.73
Rot. Bonds1

About 3-chloro-5-cyano-2,4,6-trifluorobenzamide

3-chloro-5-cyano-2,4,6-trifluorobenzamide (PubChem CID 10243143) has the molecular formula C8H2ClF3N2O and a molecular weight of 234.56 g/mol. Its IUPAC name is 3-chloro-5-cyano-2,4,6-trifluorobenzamide.

Molecular Properties

Compound Name3-chloro-5-cyano-2,4,6-trifluorobenzamide
PubChem CID10243143
Molecular FormulaC8H2ClF3N2O
Molecular Weight234.56 g/mol
Exact Mass233.98
IUPAC Name3-chloro-5-cyano-2,4,6-trifluorobenzamide
SMILESN#Cc1c(F)c(Cl)c(F)c(C(N)=O)c1F
InChIInChI=1S/C8H2ClF3N2O/c9-4-6(11)2(1-13)5(10)3(7(4)12)8(14)15/h(H2,14,15)
InChIKeySSOFOGJSXIWOKL-UHFFFAOYSA-N
XLogP1.73
TPSA66.88 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.56
LogP ≤ 51.73
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 3-chloro-5-cyano-2,4,6-trifluorobenzamide?
The IUPAC name of 3-chloro-5-cyano-2,4,6-trifluorobenzamide (CID 10243143) is 3-chloro-5-cyano-2,4,6-trifluorobenzamide.
What is the SMILES notation for 3-chloro-5-cyano-2,4,6-trifluorobenzamide?
The canonical SMILES for 3-chloro-5-cyano-2,4,6-trifluorobenzamide is N#Cc1c(F)c(Cl)c(F)c(C(N)=O)c1F.
What is the InChIKey of 3-chloro-5-cyano-2,4,6-trifluorobenzamide?
The InChIKey is SSOFOGJSXIWOKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H2ClF3N2O/c9-4-6(11)2(1-13)5(10)3(7(4)12)8(14)15/h(H2,14,15).
What are the key properties of 3-chloro-5-cyano-2,4,6-trifluorobenzamide?
3-chloro-5-cyano-2,4,6-trifluorobenzamide has a molecular weight of 234.56 g/mol, XLogP of 1.73, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-cyano-2,4,6-trifluorobenzamide is sourced from PubChem (CID 10243143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).