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

C12H10ClF5N4 — CID 86678973

IUPAC6-chloro-1-(3,3,4,4,4-pentafluorobutyl)indazole-3-carboximidamide
SMILES[H]/N=C(\N)c1nn(CCC(F)(F)C(F)(F)F)c2cc(Cl)ccc12
InChIInChI=1S/C12H10ClF5N4/c13-6-1-2-7-8(5-6)22(21-9(7)10(19)20)4-3-11(14,15)12(16,17)18/h1-2,5H,3-4H2,(H3,19,20)
InChIKeyORIXLFSGNBVWMU-UHFFFAOYSA-N
MW340.68 g/mol
LogP3.56
Rot. Bonds4

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

6-chloro-1-(3,3,4,4,4-pentafluorobutyl)indazole-3-carboximidamide (PubChem CID 86678973) has the molecular formula C12H10ClF5N4 and a molecular weight of 340.68 g/mol. Its IUPAC name is 6-chloro-1-(3,3,4,4,4-pentafluorobutyl)indazole-3-carboximidamide.

Molecular Properties

Compound Name6-chloro-1-(3,3,4,4,4-pentafluorobutyl)indazole-3-carboximidamide
PubChem CID86678973
Molecular FormulaC12H10ClF5N4
Molecular Weight340.68 g/mol
Exact Mass340.05
IUPAC Name6-chloro-1-(3,3,4,4,4-pentafluorobutyl)indazole-3-carboximidamide
SMILES[H]/N=C(\N)c1nn(CCC(F)(F)C(F)(F)F)c2cc(Cl)ccc12
InChIInChI=1S/C12H10ClF5N4/c13-6-1-2-7-8(5-6)22(21-9(7)10(19)20)4-3-11(14,15)12(16,17)18/h1-2,5H,3-4H2,(H3,19,20)
InChIKeyORIXLFSGNBVWMU-UHFFFAOYSA-N
XLogP3.56
TPSA67.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.68
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridine-3-carboximidamide
CID 86678983
6-chloro-1-(3,3,4,4,4-pentafluorobutyl)indazole-3-carbonitrile
CID 86678972
1-(3,3,3-trifluoropropyl)pyrazolo[5,4-b]pyridine-3-carboximidamide
CID 86679010
2-imino-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]ethanamine
CID 157110168
7-methyl-2-(3,3,4,4,4-pentafluorobutyl)pyrrolo[2,3-d]pyrimidine-4-carboximidamide
CID 122616751
3-chloro-1-methyl-6-(3,3,4,4,4-pentafluorobutyl)pyrazolo[3,4-d]pyrimidine-4-carboximidamide
CID 122616711
[4-amino-2-[6-chloro-1-(3,3,4,4,4-pentafluorobutyl)indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]carbamic acid
CID 89438199
1-[(4-methoxyphenyl)methyl]indazole-3-carboximidamide
CID 86732415
1-(pyrimidin-5-ylmethyl)indazole-3-carboximidamide
CID 135357287
3-[6-[(5R)-4-amino-2-[6-chloro-1-(3,3,4,4,4-pentafluorobutyl)indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-3-pyridinyl]propanoic acid
CID 129243034
3-[2-[(5S)-4-amino-2-[6-chloro-1-(3,3,4,4,4-pentafluorobutyl)indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-thiazol-4-yl]-2,2-dimethylpropanoic acid
CID 129243026
1-[(2,6-difluorophenyl)methyl]-5-fluoropyrazolo[5,4-b]pyridine-3-carboximidamide
CID 169021002

Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-(3,3,4,4,4-pentafluorobutyl)indazole-3-carboximidamide?
The IUPAC name of 6-chloro-1-(3,3,4,4,4-pentafluorobutyl)indazole-3-carboximidamide (CID 86678973) is 6-chloro-1-(3,3,4,4,4-pentafluorobutyl)indazole-3-carboximidamide.
What is the SMILES notation for 6-chloro-1-(3,3,4,4,4-pentafluorobutyl)indazole-3-carboximidamide?
The canonical SMILES for 6-chloro-1-(3,3,4,4,4-pentafluorobutyl)indazole-3-carboximidamide is [H]/N=C(\N)c1nn(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-carboximidamide?
The InChIKey is ORIXLFSGNBVWMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClF5N4/c13-6-1-2-7-8(5-6)22(21-9(7)10(19)20)4-3-11(14,15)12(16,17)18/h1-2,5H,3-4H2,(H3,19,20).
What are the key properties of 6-chloro-1-(3,3,4,4,4-pentafluorobutyl)indazole-3-carboximidamide?
6-chloro-1-(3,3,4,4,4-pentafluorobutyl)indazole-3-carboximidamide has a molecular weight of 340.68 g/mol, XLogP of 3.56, 4 rotatable bonds, 2 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-carboximidamide is sourced from PubChem (CID 86678973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).