N-(3-bromo-2H-indazol-6-yl)-2-chloro-2-fluoroacetamide

C9H6BrClFN3O — CID 167918082

IUPACN-(3-bromo-2H-indazol-6-yl)-2-chloro-2-fluoroacetamide
SMILESO=C(Nc1ccc2c(Br)[nH]nc2c1)C(F)Cl
InChIInChI=1S/C9H6BrClFN3O/c10-7-5-2-1-4(3-6(5)14-15-7)13-9(16)8(11)12/h1-3,8H,(H,13,16)(H,14,15)
InChIKeyJPWFPDMLJPLLJO-UHFFFAOYSA-N
MW306.52 g/mol
LogP2.80
Rot. Bonds2

About N-(3-bromo-2H-indazol-6-yl)-2-chloro-2-fluoroacetamide

N-(3-bromo-2H-indazol-6-yl)-2-chloro-2-fluoroacetamide (PubChem CID 167918082) has the molecular formula C9H6BrClFN3O and a molecular weight of 306.52 g/mol. Its IUPAC name is N-(3-bromo-2H-indazol-6-yl)-2-chloro-2-fluoroacetamide.

Molecular Properties

Compound NameN-(3-bromo-2H-indazol-6-yl)-2-chloro-2-fluoroacetamide
PubChem CID167918082
Molecular FormulaC9H6BrClFN3O
Molecular Weight306.52 g/mol
Exact Mass304.94
IUPAC NameN-(3-bromo-2H-indazol-6-yl)-2-chloro-2-fluoroacetamide
SMILESO=C(Nc1ccc2c(Br)[nH]nc2c1)C(F)Cl
InChIInChI=1S/C9H6BrClFN3O/c10-7-5-2-1-4(3-6(5)14-15-7)13-9(16)8(11)12/h1-3,8H,(H,13,16)(H,14,15)
InChIKeyJPWFPDMLJPLLJO-UHFFFAOYSA-N
XLogP2.80
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.52
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-2H-indazol-6-yl)-2-chloro-2-fluoroacetamide?
The IUPAC name of N-(3-bromo-2H-indazol-6-yl)-2-chloro-2-fluoroacetamide (CID 167918082) is N-(3-bromo-2H-indazol-6-yl)-2-chloro-2-fluoroacetamide.
What is the SMILES notation for N-(3-bromo-2H-indazol-6-yl)-2-chloro-2-fluoroacetamide?
The canonical SMILES for N-(3-bromo-2H-indazol-6-yl)-2-chloro-2-fluoroacetamide is O=C(Nc1ccc2c(Br)[nH]nc2c1)C(F)Cl.
What is the InChIKey of N-(3-bromo-2H-indazol-6-yl)-2-chloro-2-fluoroacetamide?
The InChIKey is JPWFPDMLJPLLJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrClFN3O/c10-7-5-2-1-4(3-6(5)14-15-7)13-9(16)8(11)12/h1-3,8H,(H,13,16)(H,14,15).
What are the key properties of N-(3-bromo-2H-indazol-6-yl)-2-chloro-2-fluoroacetamide?
N-(3-bromo-2H-indazol-6-yl)-2-chloro-2-fluoroacetamide has a molecular weight of 306.52 g/mol, XLogP of 2.80, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-2H-indazol-6-yl)-2-chloro-2-fluoroacetamide is sourced from PubChem (CID 167918082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).