5-(2,6-difluorophenyl)-3-iodo-1-(oxan-2-yl)indazole

C18H15F2IN2O — CID 67959753

IUPAC5-(2,6-difluorophenyl)-3-iodo-1-(oxan-2-yl)indazole
SMILESFc1cccc(F)c1-c1ccc2c(c1)c(I)nn2C1CCCCO1
InChIInChI=1S/C18H15F2IN2O/c19-13-4-3-5-14(20)17(13)11-7-8-15-12(10-11)18(21)22-23(15)16-6-1-2-9-24-16/h3-5,7-8,10,16H,1-2,6,9H2
InChIKeyALEFTLFFNLQCIU-UHFFFAOYSA-N
MW440.23 g/mol
LogP5.29
Rot. Bonds2

About 5-(2,6-difluorophenyl)-3-iodo-1-(oxan-2-yl)indazole

5-(2,6-difluorophenyl)-3-iodo-1-(oxan-2-yl)indazole (PubChem CID 67959753) has the molecular formula C18H15F2IN2O and a molecular weight of 440.23 g/mol. Its IUPAC name is 5-(2,6-difluorophenyl)-3-iodo-1-(oxan-2-yl)indazole.

Molecular Properties

Compound Name5-(2,6-difluorophenyl)-3-iodo-1-(oxan-2-yl)indazole
PubChem CID67959753
Molecular FormulaC18H15F2IN2O
Molecular Weight440.23 g/mol
Exact Mass440.02
IUPAC Name5-(2,6-difluorophenyl)-3-iodo-1-(oxan-2-yl)indazole
SMILESFc1cccc(F)c1-c1ccc2c(c1)c(I)nn2C1CCCCO1
InChIInChI=1S/C18H15F2IN2O/c19-13-4-3-5-14(20)17(13)11-7-8-15-12(10-11)18(21)22-23(15)16-6-1-2-9-24-16/h3-5,7-8,10,16H,1-2,6,9H2
InChIKeyALEFTLFFNLQCIU-UHFFFAOYSA-N
XLogP5.29
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.23
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(2,6-difluorophenyl)-3-iodo-1-(oxan-2-yl)indazole?
The IUPAC name of 5-(2,6-difluorophenyl)-3-iodo-1-(oxan-2-yl)indazole (CID 67959753) is 5-(2,6-difluorophenyl)-3-iodo-1-(oxan-2-yl)indazole.
What is the SMILES notation for 5-(2,6-difluorophenyl)-3-iodo-1-(oxan-2-yl)indazole?
The canonical SMILES for 5-(2,6-difluorophenyl)-3-iodo-1-(oxan-2-yl)indazole is Fc1cccc(F)c1-c1ccc2c(c1)c(I)nn2C1CCCCO1.
What is the InChIKey of 5-(2,6-difluorophenyl)-3-iodo-1-(oxan-2-yl)indazole?
The InChIKey is ALEFTLFFNLQCIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F2IN2O/c19-13-4-3-5-14(20)17(13)11-7-8-15-12(10-11)18(21)22-23(15)16-6-1-2-9-24-16/h3-5,7-8,10,16H,1-2,6,9H2.
What are the key properties of 5-(2,6-difluorophenyl)-3-iodo-1-(oxan-2-yl)indazole?
5-(2,6-difluorophenyl)-3-iodo-1-(oxan-2-yl)indazole has a molecular weight of 440.23 g/mol, XLogP of 5.29, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,6-difluorophenyl)-3-iodo-1-(oxan-2-yl)indazole is sourced from PubChem (CID 67959753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).