(NE)-N-[(2R)-3,3-difluoro-2-phenylmethoxybutylidene]hydroxylamine

C11H13F2NO2 — CID 15038959

IUPAC(NE)-N-[(2R)-3,3-difluoro-2-phenylmethoxybutylidene]hydroxylamine
SMILESCC(F)(F)[C@@H](/C=N/O)OCc1ccccc1
InChIInChI=1S/C11H13F2NO2/c1-11(12,13)10(7-14-15)16-8-9-5-3-2-4-6-9/h2-7,10,15H,8H2,1H3/b14-7+/t10-/m1/s1
InChIKeyQFJQJGILECSILS-FBWGLTFQSA-N
MW229.23 g/mol
LogP2.69
Rot. Bonds5

About (NE)-N-[(2R)-3,3-difluoro-2-phenylmethoxybutylidene]hydroxylamine

(NE)-N-[(2R)-3,3-difluoro-2-phenylmethoxybutylidene]hydroxylamine (PubChem CID 15038959) has the molecular formula C11H13F2NO2 and a molecular weight of 229.23 g/mol. Its IUPAC name is (NE)-N-[(2R)-3,3-difluoro-2-phenylmethoxybutylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[(2R)-3,3-difluoro-2-phenylmethoxybutylidene]hydroxylamine
PubChem CID15038959
Molecular FormulaC11H13F2NO2
Molecular Weight229.23 g/mol
Exact Mass229.09
IUPAC Name(NE)-N-[(2R)-3,3-difluoro-2-phenylmethoxybutylidene]hydroxylamine
SMILESCC(F)(F)[C@@H](/C=N/O)OCc1ccccc1
InChIInChI=1S/C11H13F2NO2/c1-11(12,13)10(7-14-15)16-8-9-5-3-2-4-6-9/h2-7,10,15H,8H2,1H3/b14-7+/t10-/m1/s1
InChIKeyQFJQJGILECSILS-FBWGLTFQSA-N
XLogP2.69
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.23
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (NE)-N-[(2R)-3,3-difluoro-2-phenylmethoxybutylidene]hydroxylamine?
The IUPAC name of (NE)-N-[(2R)-3,3-difluoro-2-phenylmethoxybutylidene]hydroxylamine (CID 15038959) is (NE)-N-[(2R)-3,3-difluoro-2-phenylmethoxybutylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[(2R)-3,3-difluoro-2-phenylmethoxybutylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[(2R)-3,3-difluoro-2-phenylmethoxybutylidene]hydroxylamine is CC(F)(F)[C@@H](/C=N/O)OCc1ccccc1.
What is the InChIKey of (NE)-N-[(2R)-3,3-difluoro-2-phenylmethoxybutylidene]hydroxylamine?
The InChIKey is QFJQJGILECSILS-FBWGLTFQSA-N. The full InChI is InChI=1S/C11H13F2NO2/c1-11(12,13)10(7-14-15)16-8-9-5-3-2-4-6-9/h2-7,10,15H,8H2,1H3/b14-7+/t10-/m1/s1.
What are the key properties of (NE)-N-[(2R)-3,3-difluoro-2-phenylmethoxybutylidene]hydroxylamine?
(NE)-N-[(2R)-3,3-difluoro-2-phenylmethoxybutylidene]hydroxylamine has a molecular weight of 229.23 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[(2R)-3,3-difluoro-2-phenylmethoxybutylidene]hydroxylamine is sourced from PubChem (CID 15038959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).