6-chloro-1-(3,3,4,4,4-pentafluorobutyl)indazole-3-carbonitrile

C12H7ClF5N3 — CID 86678972

IUPAC6-chloro-1-(3,3,4,4,4-pentafluorobutyl)indazole-3-carbonitrile
SMILESN#Cc1nn(CCC(F)(F)C(F)(F)F)c2cc(Cl)ccc12
InChIInChI=1S/C12H7ClF5N3/c13-7-1-2-8-9(6-19)20-21(10(8)5-7)4-3-11(14,15)12(16,17)18/h1-2,5H,3-4H2
InChIKeyBXPXTUFANYNEFS-UHFFFAOYSA-N
MW323.65 g/mol
LogP4.15
Rot. Bonds3

About 6-chloro-1-(3,3,4,4,4-pentafluorobutyl)indazole-3-carbonitrile

6-chloro-1-(3,3,4,4,4-pentafluorobutyl)indazole-3-carbonitrile (PubChem CID 86678972) has the molecular formula C12H7ClF5N3 and a molecular weight of 323.65 g/mol. Its IUPAC name is 6-chloro-1-(3,3,4,4,4-pentafluorobutyl)indazole-3-carbonitrile.

Molecular Properties

Compound Name6-chloro-1-(3,3,4,4,4-pentafluorobutyl)indazole-3-carbonitrile
PubChem CID86678972
Molecular FormulaC12H7ClF5N3
Molecular Weight323.65 g/mol
Exact Mass323.02
IUPAC Name6-chloro-1-(3,3,4,4,4-pentafluorobutyl)indazole-3-carbonitrile
SMILESN#Cc1nn(CCC(F)(F)C(F)(F)F)c2cc(Cl)ccc12
InChIInChI=1S/C12H7ClF5N3/c13-7-1-2-8-9(6-19)20-21(10(8)5-7)4-3-11(14,15)12(16,17)18/h1-2,5H,3-4H2
InChIKeyBXPXTUFANYNEFS-UHFFFAOYSA-N
XLogP4.15
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.65
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-(3,3,4,4,4-pentafluorobutyl)indazole-3-carbonitrile?
The IUPAC name of 6-chloro-1-(3,3,4,4,4-pentafluorobutyl)indazole-3-carbonitrile (CID 86678972) is 6-chloro-1-(3,3,4,4,4-pentafluorobutyl)indazole-3-carbonitrile.
What is the SMILES notation for 6-chloro-1-(3,3,4,4,4-pentafluorobutyl)indazole-3-carbonitrile?
The canonical SMILES for 6-chloro-1-(3,3,4,4,4-pentafluorobutyl)indazole-3-carbonitrile is N#Cc1nn(CCC(F)(F)C(F)(F)F)c2cc(Cl)ccc12.
What is the InChIKey of 6-chloro-1-(3,3,4,4,4-pentafluorobutyl)indazole-3-carbonitrile?
The InChIKey is BXPXTUFANYNEFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClF5N3/c13-7-1-2-8-9(6-19)20-21(10(8)5-7)4-3-11(14,15)12(16,17)18/h1-2,5H,3-4H2.
What are the key properties of 6-chloro-1-(3,3,4,4,4-pentafluorobutyl)indazole-3-carbonitrile?
6-chloro-1-(3,3,4,4,4-pentafluorobutyl)indazole-3-carbonitrile has a molecular weight of 323.65 g/mol, XLogP of 4.15, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1-(3,3,4,4,4-pentafluorobutyl)indazole-3-carbonitrile is sourced from PubChem (CID 86678972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).