1-[3-(aminooxymethyl)phenyl]-1,1-difluoropropan-2-one

C10H11F2NO2 — CID 137389895

IUPAC1-[3-(aminooxymethyl)phenyl]-1,1-difluoropropan-2-one
SMILESCC(=O)C(F)(F)c1cccc(CON)c1
InChIInChI=1S/C10H11F2NO2/c1-7(14)10(11,12)9-4-2-3-8(5-9)6-15-13/h2-5H,6,13H2,1H3
InChIKeyAIBHDAXGPLNBFQ-UHFFFAOYSA-N
MW215.20 g/mol
LogP1.76
Rot. Bonds4

About 1-[3-(aminooxymethyl)phenyl]-1,1-difluoropropan-2-one

1-[3-(aminooxymethyl)phenyl]-1,1-difluoropropan-2-one (PubChem CID 137389895) has the molecular formula C10H11F2NO2 and a molecular weight of 215.20 g/mol. Its IUPAC name is 1-[3-(aminooxymethyl)phenyl]-1,1-difluoropropan-2-one.

Molecular Properties

Compound Name1-[3-(aminooxymethyl)phenyl]-1,1-difluoropropan-2-one
PubChem CID137389895
Molecular FormulaC10H11F2NO2
Molecular Weight215.20 g/mol
Exact Mass215.08
IUPAC Name1-[3-(aminooxymethyl)phenyl]-1,1-difluoropropan-2-one
SMILESCC(=O)C(F)(F)c1cccc(CON)c1
InChIInChI=1S/C10H11F2NO2/c1-7(14)10(11,12)9-4-2-3-8(5-9)6-15-13/h2-5H,6,13H2,1H3
InChIKeyAIBHDAXGPLNBFQ-UHFFFAOYSA-N
XLogP1.76
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.20
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 116545513
N-[4-(aminooxymethyl)-2-pyridinyl]acetamide
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CID 60665378
[3-(trifluoromethyl)phenyl]methyl 3-aminothiophene-2-carboxylate
CID 61315831
[2-(2-acetylhydrazinyl)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate
CID 8013675
ethyl 3-[[3-(trifluoromethyl)phenyl]methoxycarbonylimino]butanoate
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methyl 2-[[3-(trifluoromethyl)phenyl]methylamino]propanoate
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1-[3-(2-methoxypropan-2-yl)phenyl]propan-2-one
CID 117114916

Frequently Asked Questions

What is the IUPAC name of 1-[3-(aminooxymethyl)phenyl]-1,1-difluoropropan-2-one?
The IUPAC name of 1-[3-(aminooxymethyl)phenyl]-1,1-difluoropropan-2-one (CID 137389895) is 1-[3-(aminooxymethyl)phenyl]-1,1-difluoropropan-2-one.
What is the SMILES notation for 1-[3-(aminooxymethyl)phenyl]-1,1-difluoropropan-2-one?
The canonical SMILES for 1-[3-(aminooxymethyl)phenyl]-1,1-difluoropropan-2-one is CC(=O)C(F)(F)c1cccc(CON)c1.
What is the InChIKey of 1-[3-(aminooxymethyl)phenyl]-1,1-difluoropropan-2-one?
The InChIKey is AIBHDAXGPLNBFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F2NO2/c1-7(14)10(11,12)9-4-2-3-8(5-9)6-15-13/h2-5H,6,13H2,1H3.
What are the key properties of 1-[3-(aminooxymethyl)phenyl]-1,1-difluoropropan-2-one?
1-[3-(aminooxymethyl)phenyl]-1,1-difluoropropan-2-one has a molecular weight of 215.20 g/mol, XLogP of 1.76, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(aminooxymethyl)phenyl]-1,1-difluoropropan-2-one is sourced from PubChem (CID 137389895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).