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

C13H17F2NO2 — CID 58044571

IUPAC3-[(1,1-difluoro-2,2-dimethylpropoxy)methyl]benzamide
SMILESCC(C)(C)C(F)(F)OCc1cccc(C(N)=O)c1
InChIInChI=1S/C13H17F2NO2/c1-12(2,3)13(14,15)18-8-9-5-4-6-10(7-9)11(16)17/h4-7H,8H2,1-3H3,(H2,16,17)
InChIKeyLFNBBZYNJCFZBB-UHFFFAOYSA-N
MW257.28 g/mol
LogP2.94
Rot. Bonds4

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

3-[(1,1-difluoro-2,2-dimethylpropoxy)methyl]benzamide (PubChem CID 58044571) has the molecular formula C13H17F2NO2 and a molecular weight of 257.28 g/mol. Its IUPAC name is 3-[(1,1-difluoro-2,2-dimethylpropoxy)methyl]benzamide.

Molecular Properties

Compound Name3-[(1,1-difluoro-2,2-dimethylpropoxy)methyl]benzamide
PubChem CID58044571
Molecular FormulaC13H17F2NO2
Molecular Weight257.28 g/mol
Exact Mass257.12
IUPAC Name3-[(1,1-difluoro-2,2-dimethylpropoxy)methyl]benzamide
SMILESCC(C)(C)C(F)(F)OCc1cccc(C(N)=O)c1
InChIInChI=1S/C13H17F2NO2/c1-12(2,3)13(14,15)18-8-9-5-4-6-10(7-9)11(16)17/h4-7H,8H2,1-3H3,(H2,16,17)
InChIKeyLFNBBZYNJCFZBB-UHFFFAOYSA-N
XLogP2.94
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.28
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(1,1-difluoro-2,2-dimethylpropoxy)methyl]benzamide?
The IUPAC name of 3-[(1,1-difluoro-2,2-dimethylpropoxy)methyl]benzamide (CID 58044571) is 3-[(1,1-difluoro-2,2-dimethylpropoxy)methyl]benzamide.
What is the SMILES notation for 3-[(1,1-difluoro-2,2-dimethylpropoxy)methyl]benzamide?
The canonical SMILES for 3-[(1,1-difluoro-2,2-dimethylpropoxy)methyl]benzamide is CC(C)(C)C(F)(F)OCc1cccc(C(N)=O)c1.
What is the InChIKey of 3-[(1,1-difluoro-2,2-dimethylpropoxy)methyl]benzamide?
The InChIKey is LFNBBZYNJCFZBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NO2/c1-12(2,3)13(14,15)18-8-9-5-4-6-10(7-9)11(16)17/h4-7H,8H2,1-3H3,(H2,16,17).
What are the key properties of 3-[(1,1-difluoro-2,2-dimethylpropoxy)methyl]benzamide?
3-[(1,1-difluoro-2,2-dimethylpropoxy)methyl]benzamide has a molecular weight of 257.28 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,1-difluoro-2,2-dimethylpropoxy)methyl]benzamide is sourced from PubChem (CID 58044571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).