3-[(1,1-difluoro-2,2-dimethylpropoxy)methyl]-1-methylindazole

C14H18F2N2O — CID 58044412

IUPAC3-[(1,1-difluoro-2,2-dimethylpropoxy)methyl]-1-methylindazole
SMILESCn1nc(COC(F)(F)C(C)(C)C)c2ccccc21
InChIInChI=1S/C14H18F2N2O/c1-13(2,3)14(15,16)19-9-11-10-7-5-6-8-12(10)18(4)17-11/h5-8H,9H2,1-4H3
InChIKeyZSBYKEDIHSPMAY-UHFFFAOYSA-N
MW268.31 g/mol
LogP3.73
Rot. Bonds3

About 3-[(1,1-difluoro-2,2-dimethylpropoxy)methyl]-1-methylindazole

3-[(1,1-difluoro-2,2-dimethylpropoxy)methyl]-1-methylindazole (PubChem CID 58044412) has the molecular formula C14H18F2N2O and a molecular weight of 268.31 g/mol. Its IUPAC name is 3-[(1,1-difluoro-2,2-dimethylpropoxy)methyl]-1-methylindazole.

Molecular Properties

Compound Name3-[(1,1-difluoro-2,2-dimethylpropoxy)methyl]-1-methylindazole
PubChem CID58044412
Molecular FormulaC14H18F2N2O
Molecular Weight268.31 g/mol
Exact Mass268.14
IUPAC Name3-[(1,1-difluoro-2,2-dimethylpropoxy)methyl]-1-methylindazole
SMILESCn1nc(COC(F)(F)C(C)(C)C)c2ccccc21
InChIInChI=1S/C14H18F2N2O/c1-13(2,3)14(15,16)19-9-11-10-7-5-6-8-12(10)18(4)17-11/h5-8H,9H2,1-4H3
InChIKeyZSBYKEDIHSPMAY-UHFFFAOYSA-N
XLogP3.73
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(1,1-difluoro-2,2-dimethylpropoxy)methyl]-1-methylindazole?
The IUPAC name of 3-[(1,1-difluoro-2,2-dimethylpropoxy)methyl]-1-methylindazole (CID 58044412) is 3-[(1,1-difluoro-2,2-dimethylpropoxy)methyl]-1-methylindazole.
What is the SMILES notation for 3-[(1,1-difluoro-2,2-dimethylpropoxy)methyl]-1-methylindazole?
The canonical SMILES for 3-[(1,1-difluoro-2,2-dimethylpropoxy)methyl]-1-methylindazole is Cn1nc(COC(F)(F)C(C)(C)C)c2ccccc21.
What is the InChIKey of 3-[(1,1-difluoro-2,2-dimethylpropoxy)methyl]-1-methylindazole?
The InChIKey is ZSBYKEDIHSPMAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2N2O/c1-13(2,3)14(15,16)19-9-11-10-7-5-6-8-12(10)18(4)17-11/h5-8H,9H2,1-4H3.
What are the key properties of 3-[(1,1-difluoro-2,2-dimethylpropoxy)methyl]-1-methylindazole?
3-[(1,1-difluoro-2,2-dimethylpropoxy)methyl]-1-methylindazole has a molecular weight of 268.31 g/mol, XLogP of 3.73, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,1-difluoro-2,2-dimethylpropoxy)methyl]-1-methylindazole is sourced from PubChem (CID 58044412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).