tert-butyl 2-[4-(aminooxymethyl)phenyl]-2,2-difluoroacetate

C13H17F2NO3 — CID 59479138

IUPACtert-butyl 2-[4-(aminooxymethyl)phenyl]-2,2-difluoroacetate
SMILESCC(C)(C)OC(=O)C(F)(F)c1ccc(CON)cc1
InChIInChI=1S/C13H17F2NO3/c1-12(2,3)19-11(17)13(14,15)10-6-4-9(5-7-10)8-18-16/h4-7H,8,16H2,1-3H3
InChIKeyLASQMZOHRFOLHX-UHFFFAOYSA-N
MW273.28 g/mol
LogP2.51
Rot. Bonds4

About tert-butyl 2-[4-(aminooxymethyl)phenyl]-2,2-difluoroacetate

tert-butyl 2-[4-(aminooxymethyl)phenyl]-2,2-difluoroacetate (PubChem CID 59479138) has the molecular formula C13H17F2NO3 and a molecular weight of 273.28 g/mol. Its IUPAC name is tert-butyl 2-[4-(aminooxymethyl)phenyl]-2,2-difluoroacetate.

Molecular Properties

Compound Nametert-butyl 2-[4-(aminooxymethyl)phenyl]-2,2-difluoroacetate
PubChem CID59479138
Molecular FormulaC13H17F2NO3
Molecular Weight273.28 g/mol
Exact Mass273.12
IUPAC Nametert-butyl 2-[4-(aminooxymethyl)phenyl]-2,2-difluoroacetate
SMILESCC(C)(C)OC(=O)C(F)(F)c1ccc(CON)cc1
InChIInChI=1S/C13H17F2NO3/c1-12(2,3)19-11(17)13(14,15)10-6-4-9(5-7-10)8-18-16/h4-7H,8,16H2,1-3H3
InChIKeyLASQMZOHRFOLHX-UHFFFAOYSA-N
XLogP2.51
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.28
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl 2-[4-(aminooxymethyl)phenyl]-2,2-difluoroacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl 3-[4-[1,1-difluoro-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]propanoate
CID 70398626
tert-butyl N-[[4-(aminooxymethyl)benzoyl]amino]carbamate
CID 139291338
tert-butyl 4-(2-ethoxy-1,1-difluoro-2-oxoethyl)benzoate
CID 162398541
2-[4-(aminooxymethyl)phenyl]-2-methylpropan-1-ol
CID 117111172
tert-butyl (2S)-2-amino-3-(4-tert-butylphenyl)-2-methylpropanoate
CID 101249445
benzyl 2,2-difluoro-2-(4-methylphenyl)acetate
CID 170055273
[4-(trifluoromethyl)phenyl]methyl 4-tert-butylbenzoate
CID 2743784
1-[3-(aminooxymethyl)phenyl]-1,1-difluoropropan-2-one
CID 137389895
(2S)-3-[4-[1,1-difluoro-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 15870768
tert-butyl (4-methylphenyl)methyl carbonate
CID 25140703
ethyl 2-[4-[4-(2-ethoxy-1,1-difluoro-2-oxoethyl)phenyl]phenyl]-2,2-difluoroacetate
CID 58543748
(4-fluorophenyl)methyl 3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propanoate
CID 71672754

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-(aminooxymethyl)phenyl]-2,2-difluoroacetate?
The IUPAC name of tert-butyl 2-[4-(aminooxymethyl)phenyl]-2,2-difluoroacetate (CID 59479138) is tert-butyl 2-[4-(aminooxymethyl)phenyl]-2,2-difluoroacetate.
What is the SMILES notation for tert-butyl 2-[4-(aminooxymethyl)phenyl]-2,2-difluoroacetate?
The canonical SMILES for tert-butyl 2-[4-(aminooxymethyl)phenyl]-2,2-difluoroacetate is CC(C)(C)OC(=O)C(F)(F)c1ccc(CON)cc1.
What is the InChIKey of tert-butyl 2-[4-(aminooxymethyl)phenyl]-2,2-difluoroacetate?
The InChIKey is LASQMZOHRFOLHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NO3/c1-12(2,3)19-11(17)13(14,15)10-6-4-9(5-7-10)8-18-16/h4-7H,8,16H2,1-3H3.
What are the key properties of tert-butyl 2-[4-(aminooxymethyl)phenyl]-2,2-difluoroacetate?
tert-butyl 2-[4-(aminooxymethyl)phenyl]-2,2-difluoroacetate has a molecular weight of 273.28 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-(aminooxymethyl)phenyl]-2,2-difluoroacetate is sourced from PubChem (CID 59479138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).