6-chloro-4,5-difluoro-1-(oxan-2-yl)indazole

C12H11ClF2N2O — CID 139345774

IUPAC6-chloro-4,5-difluoro-1-(oxan-2-yl)indazole
SMILESFc1c(Cl)cc2c(cnn2C2CCCCO2)c1F
InChIInChI=1S/C12H11ClF2N2O/c13-8-5-9-7(11(14)12(8)15)6-16-17(9)10-3-1-2-4-18-10/h5-6,10H,1-4H2
InChIKeyIGUKTJSTMDCNQO-UHFFFAOYSA-N
MW272.68 g/mol
LogP3.67
Rot. Bonds1

About 6-chloro-4,5-difluoro-1-(oxan-2-yl)indazole

6-chloro-4,5-difluoro-1-(oxan-2-yl)indazole (PubChem CID 139345774) has the molecular formula C12H11ClF2N2O and a molecular weight of 272.68 g/mol. Its IUPAC name is 6-chloro-4,5-difluoro-1-(oxan-2-yl)indazole.

Molecular Properties

Compound Name6-chloro-4,5-difluoro-1-(oxan-2-yl)indazole
PubChem CID139345774
Molecular FormulaC12H11ClF2N2O
Molecular Weight272.68 g/mol
Exact Mass272.05
IUPAC Name6-chloro-4,5-difluoro-1-(oxan-2-yl)indazole
SMILESFc1c(Cl)cc2c(cnn2C2CCCCO2)c1F
InChIInChI=1S/C12H11ClF2N2O/c13-8-5-9-7(11(14)12(8)15)6-16-17(9)10-3-1-2-4-18-10/h5-6,10H,1-4H2
InChIKeyIGUKTJSTMDCNQO-UHFFFAOYSA-N
XLogP3.67
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.68
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-4,5-difluoro-1-(oxan-2-yl)indazole?
The IUPAC name of 6-chloro-4,5-difluoro-1-(oxan-2-yl)indazole (CID 139345774) is 6-chloro-4,5-difluoro-1-(oxan-2-yl)indazole.
What is the SMILES notation for 6-chloro-4,5-difluoro-1-(oxan-2-yl)indazole?
The canonical SMILES for 6-chloro-4,5-difluoro-1-(oxan-2-yl)indazole is Fc1c(Cl)cc2c(cnn2C2CCCCO2)c1F.
What is the InChIKey of 6-chloro-4,5-difluoro-1-(oxan-2-yl)indazole?
The InChIKey is IGUKTJSTMDCNQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClF2N2O/c13-8-5-9-7(11(14)12(8)15)6-16-17(9)10-3-1-2-4-18-10/h5-6,10H,1-4H2.
What are the key properties of 6-chloro-4,5-difluoro-1-(oxan-2-yl)indazole?
6-chloro-4,5-difluoro-1-(oxan-2-yl)indazole has a molecular weight of 272.68 g/mol, XLogP of 3.67, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4,5-difluoro-1-(oxan-2-yl)indazole is sourced from PubChem (CID 139345774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).