1-[1-(2,2-difluoroethyl)indazol-3-yl]-2-methylpropan-1-one

C13H14F2N2O — CID 118442196

IUPAC1-[1-(2,2-difluoroethyl)indazol-3-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)c1nn(CC(F)F)c2ccccc12
InChIInChI=1S/C13H14F2N2O/c1-8(2)13(18)12-9-5-3-4-6-10(9)17(16-12)7-11(14)15/h3-6,8,11H,7H2,1-2H3
InChIKeyBSFSXUQBMMWIAF-UHFFFAOYSA-N
MW252.26 g/mol
LogP3.14
Rot. Bonds4

About 1-[1-(2,2-difluoroethyl)indazol-3-yl]-2-methylpropan-1-one

1-[1-(2,2-difluoroethyl)indazol-3-yl]-2-methylpropan-1-one (PubChem CID 118442196) has the molecular formula C13H14F2N2O and a molecular weight of 252.26 g/mol. Its IUPAC name is 1-[1-(2,2-difluoroethyl)indazol-3-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[1-(2,2-difluoroethyl)indazol-3-yl]-2-methylpropan-1-one
PubChem CID118442196
Molecular FormulaC13H14F2N2O
Molecular Weight252.26 g/mol
Exact Mass252.11
IUPAC Name1-[1-(2,2-difluoroethyl)indazol-3-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)c1nn(CC(F)F)c2ccccc12
InChIInChI=1S/C13H14F2N2O/c1-8(2)13(18)12-9-5-3-4-6-10(9)17(16-12)7-11(14)15/h3-6,8,11H,7H2,1-2H3
InChIKeyBSFSXUQBMMWIAF-UHFFFAOYSA-N
XLogP3.14
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.26
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-1-(1-methylsulfonylindazol-3-yl)propan-1-one
CID 118442187
methyl 1-(2-methylpropyl)indazole-3-carboxylate
CID 10489745
1-[2-(2,2-difluoroethyl)pyrazol-3-yl]-2-methylpropan-1-one
CID 118673436
cis-(1S,2R)-1-N-[1-(2,2-difluoroethyl)indazol-3-yl]cyclopropane-1,2-dicarboxamide
CID 154807967
1-(2-propan-2-ylsulfonylethyl)indazole-3-carboxylic acid
CID 106726410
1-(2-methylidenebutyl)indazole-3-carboxylic acid
CID 66045729
2-methyl-1-(1-methylindazol-3-yl)pentan-1-one
CID 107891232
(3-acetylindazol-1-yl)methanesulfonic acid
CID 135226401
1-[(1-propan-2-ylpyrazol-3-yl)methyl]indazole-3-carboxylic acid
CID 64771668
methyl 5-fluoro-1-(2-methylpropyl)indazole-3-carboxylate
CID 144672684
1-(2-methylprop-2-enyl)indazole-3-carboxylic acid
CID 18695551
methyl 1-(3-cyanopropyl)indazole-3-carboxylate
CID 68892890

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,2-difluoroethyl)indazol-3-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[1-(2,2-difluoroethyl)indazol-3-yl]-2-methylpropan-1-one (CID 118442196) is 1-[1-(2,2-difluoroethyl)indazol-3-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[1-(2,2-difluoroethyl)indazol-3-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[1-(2,2-difluoroethyl)indazol-3-yl]-2-methylpropan-1-one is CC(C)C(=O)c1nn(CC(F)F)c2ccccc12.
What is the InChIKey of 1-[1-(2,2-difluoroethyl)indazol-3-yl]-2-methylpropan-1-one?
The InChIKey is BSFSXUQBMMWIAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2N2O/c1-8(2)13(18)12-9-5-3-4-6-10(9)17(16-12)7-11(14)15/h3-6,8,11H,7H2,1-2H3.
What are the key properties of 1-[1-(2,2-difluoroethyl)indazol-3-yl]-2-methylpropan-1-one?
1-[1-(2,2-difluoroethyl)indazol-3-yl]-2-methylpropan-1-one has a molecular weight of 252.26 g/mol, XLogP of 3.14, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,2-difluoroethyl)indazol-3-yl]-2-methylpropan-1-one is sourced from PubChem (CID 118442196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).