3-bromo-4,4-difluoro-1,5,6,7-tetrahydroindazole

C7H7BrF2N2 — CID 105498707

IUPAC3-bromo-4,4-difluoro-1,5,6,7-tetrahydroindazole
SMILESFC1(F)CCCc2[nH]nc(Br)c21
InChIInChI=1S/C7H7BrF2N2/c8-6-5-4(11-12-6)2-1-3-7(5,9)10/h1-3H2,(H,11,12)
InChIKeyJBPUFFZZYZVXDS-UHFFFAOYSA-N
MW237.05 g/mol
LogP2.60
Rot. Bonds

About 3-bromo-4,4-difluoro-1,5,6,7-tetrahydroindazole

3-bromo-4,4-difluoro-1,5,6,7-tetrahydroindazole (PubChem CID 105498707) has the molecular formula C7H7BrF2N2 and a molecular weight of 237.05 g/mol. Its IUPAC name is 3-bromo-4,4-difluoro-1,5,6,7-tetrahydroindazole.

Molecular Properties

Compound Name3-bromo-4,4-difluoro-1,5,6,7-tetrahydroindazole
PubChem CID105498707
Molecular FormulaC7H7BrF2N2
Molecular Weight237.05 g/mol
Exact Mass235.98
IUPAC Name3-bromo-4,4-difluoro-1,5,6,7-tetrahydroindazole
SMILESFC1(F)CCCc2[nH]nc(Br)c21
InChIInChI=1S/C7H7BrF2N2/c8-6-5-4(11-12-6)2-1-3-7(5,9)10/h1-3H2,(H,11,12)
InChIKeyJBPUFFZZYZVXDS-UHFFFAOYSA-N
XLogP2.60
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.05
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4,4-difluoro-1,5,6,7-tetrahydroindazole?
The IUPAC name of 3-bromo-4,4-difluoro-1,5,6,7-tetrahydroindazole (CID 105498707) is 3-bromo-4,4-difluoro-1,5,6,7-tetrahydroindazole.
What is the SMILES notation for 3-bromo-4,4-difluoro-1,5,6,7-tetrahydroindazole?
The canonical SMILES for 3-bromo-4,4-difluoro-1,5,6,7-tetrahydroindazole is FC1(F)CCCc2[nH]nc(Br)c21.
What is the InChIKey of 3-bromo-4,4-difluoro-1,5,6,7-tetrahydroindazole?
The InChIKey is JBPUFFZZYZVXDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BrF2N2/c8-6-5-4(11-12-6)2-1-3-7(5,9)10/h1-3H2,(H,11,12).
What are the key properties of 3-bromo-4,4-difluoro-1,5,6,7-tetrahydroindazole?
3-bromo-4,4-difluoro-1,5,6,7-tetrahydroindazole has a molecular weight of 237.05 g/mol, XLogP of 2.60, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4,4-difluoro-1,5,6,7-tetrahydroindazole is sourced from PubChem (CID 105498707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).