1-[6-bromo-1-(difluoromethyl)indazol-3-yl]-2-methylpropan-1-one

C12H11BrF2N2O — CID 137413504

IUPAC1-[6-bromo-1-(difluoromethyl)indazol-3-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)c1nn(C(F)F)c2cc(Br)ccc12
InChIInChI=1S/C12H11BrF2N2O/c1-6(2)11(18)10-8-4-3-7(13)5-9(8)17(16-10)12(14)15/h3-6,12H,1-2H3
InChIKeyGIGRRELGCDZJEB-UHFFFAOYSA-N
MW317.13 g/mol
LogP4.03
Rot. Bonds3

About 1-[6-bromo-1-(difluoromethyl)indazol-3-yl]-2-methylpropan-1-one

1-[6-bromo-1-(difluoromethyl)indazol-3-yl]-2-methylpropan-1-one (PubChem CID 137413504) has the molecular formula C12H11BrF2N2O and a molecular weight of 317.13 g/mol. Its IUPAC name is 1-[6-bromo-1-(difluoromethyl)indazol-3-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[6-bromo-1-(difluoromethyl)indazol-3-yl]-2-methylpropan-1-one
PubChem CID137413504
Molecular FormulaC12H11BrF2N2O
Molecular Weight317.13 g/mol
Exact Mass316.00
IUPAC Name1-[6-bromo-1-(difluoromethyl)indazol-3-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)c1nn(C(F)F)c2cc(Br)ccc12
InChIInChI=1S/C12H11BrF2N2O/c1-6(2)11(18)10-8-4-3-7(13)5-9(8)17(16-10)12(14)15/h3-6,12H,1-2H3
InChIKeyGIGRRELGCDZJEB-UHFFFAOYSA-N
XLogP4.03
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.13
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[6-bromo-1-(difluoromethyl)indazol-3-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[6-bromo-1-(difluoromethyl)indazol-3-yl]-2-methylpropan-1-one (CID 137413504) is 1-[6-bromo-1-(difluoromethyl)indazol-3-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[6-bromo-1-(difluoromethyl)indazol-3-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[6-bromo-1-(difluoromethyl)indazol-3-yl]-2-methylpropan-1-one is CC(C)C(=O)c1nn(C(F)F)c2cc(Br)ccc12.
What is the InChIKey of 1-[6-bromo-1-(difluoromethyl)indazol-3-yl]-2-methylpropan-1-one?
The InChIKey is GIGRRELGCDZJEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrF2N2O/c1-6(2)11(18)10-8-4-3-7(13)5-9(8)17(16-10)12(14)15/h3-6,12H,1-2H3.
What are the key properties of 1-[6-bromo-1-(difluoromethyl)indazol-3-yl]-2-methylpropan-1-one?
1-[6-bromo-1-(difluoromethyl)indazol-3-yl]-2-methylpropan-1-one has a molecular weight of 317.13 g/mol, XLogP of 4.03, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-bromo-1-(difluoromethyl)indazol-3-yl]-2-methylpropan-1-one is sourced from PubChem (CID 137413504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).