N-(2-bromo-3,5-dichloro-4-fluorophenyl)-2-cyanoacetamide

C9H4BrCl2FN2O — CID 168522300

IUPACN-(2-bromo-3,5-dichloro-4-fluorophenyl)-2-cyanoacetamide
SMILESN#CCC(=O)Nc1cc(Cl)c(F)c(Cl)c1Br
InChIInChI=1S/C9H4BrCl2FN2O/c10-7-5(15-6(16)1-2-14)3-4(11)9(13)8(7)12/h3H,1H2,(H,15,16)
InChIKeyCVTLDUZLOGWVCW-UHFFFAOYSA-N
MW325.95 g/mol
LogP3.75
Rot. Bonds2

About N-(2-bromo-3,5-dichloro-4-fluorophenyl)-2-cyanoacetamide

N-(2-bromo-3,5-dichloro-4-fluorophenyl)-2-cyanoacetamide (PubChem CID 168522300) has the molecular formula C9H4BrCl2FN2O and a molecular weight of 325.95 g/mol. Its IUPAC name is N-(2-bromo-3,5-dichloro-4-fluorophenyl)-2-cyanoacetamide.

Molecular Properties

Compound NameN-(2-bromo-3,5-dichloro-4-fluorophenyl)-2-cyanoacetamide
PubChem CID168522300
Molecular FormulaC9H4BrCl2FN2O
Molecular Weight325.95 g/mol
Exact Mass323.89
IUPAC NameN-(2-bromo-3,5-dichloro-4-fluorophenyl)-2-cyanoacetamide
SMILESN#CCC(=O)Nc1cc(Cl)c(F)c(Cl)c1Br
InChIInChI=1S/C9H4BrCl2FN2O/c10-7-5(15-6(16)1-2-14)3-4(11)9(13)8(7)12/h3H,1H2,(H,15,16)
InChIKeyCVTLDUZLOGWVCW-UHFFFAOYSA-N
XLogP3.75
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.95
LogP ≤ 53.75
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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Related Compounds

2-cyano-N-(2,4-dibromo-6-chloro-3-fluorophenyl)acetamide
CID 168521788
N-(6-bromo-3,4-dichloro-2-fluorophenyl)-2-cyanoacetamide
CID 168521570
N-(4-bromo-2-chlorophenyl)-2-cyanoacetamide
CID 43347407
N-(5-chloro-2-fluorophenyl)-2-cyanoacetamide
CID 43438521
N-(4-chloro-5-fluoro-2-hydroxyphenyl)-2-cyanoacetamide
CID 168522906
2-cyano-N-(2,3-dichloro-4-fluorophenyl)acetamide
CID 168520371
N-(2-bromo-5-fluorophenyl)-2-cyanoacetamide
CID 83317310
N-(2-bromo-5-chlorophenyl)-2-cyanoacetamide
CID 81270486
2-cyano-N-(2,4-dichlorophenyl)acetamide
CID 693146
N-(4-bromo-2-cyano-5-fluorophenyl)-2-cyanoacetamide
CID 168523196
N-(2-bromo-4-fluoro-3-methylphenyl)-2-cyanoacetamide
CID 168522520
N-(5-chloro-2,4-disulfamoylphenyl)-2-cyanoacetamide
CID 168520102

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-3,5-dichloro-4-fluorophenyl)-2-cyanoacetamide?
The IUPAC name of N-(2-bromo-3,5-dichloro-4-fluorophenyl)-2-cyanoacetamide (CID 168522300) is N-(2-bromo-3,5-dichloro-4-fluorophenyl)-2-cyanoacetamide.
What is the SMILES notation for N-(2-bromo-3,5-dichloro-4-fluorophenyl)-2-cyanoacetamide?
The canonical SMILES for N-(2-bromo-3,5-dichloro-4-fluorophenyl)-2-cyanoacetamide is N#CCC(=O)Nc1cc(Cl)c(F)c(Cl)c1Br.
What is the InChIKey of N-(2-bromo-3,5-dichloro-4-fluorophenyl)-2-cyanoacetamide?
The InChIKey is CVTLDUZLOGWVCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4BrCl2FN2O/c10-7-5(15-6(16)1-2-14)3-4(11)9(13)8(7)12/h3H,1H2,(H,15,16).
What are the key properties of N-(2-bromo-3,5-dichloro-4-fluorophenyl)-2-cyanoacetamide?
N-(2-bromo-3,5-dichloro-4-fluorophenyl)-2-cyanoacetamide has a molecular weight of 325.95 g/mol, XLogP of 3.75, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-3,5-dichloro-4-fluorophenyl)-2-cyanoacetamide is sourced from PubChem (CID 168522300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).