N-benzyl-2-fluoro-3-hydroxy-2,3-dimethylbutan-1-imine oxide

C13H18FNO2 — CID 10728696

IUPACN-benzyl-2-fluoro-3-hydroxy-2,3-dimethylbutan-1-imine oxide
SMILESCC(C)(O)C(C)(F)/C=[N+](\[O-])Cc1ccccc1
InChIInChI=1S/C13H18FNO2/c1-12(2,16)13(3,14)10-15(17)9-11-7-5-4-6-8-11/h4-8,10,16H,9H2,1-3H3/b15-10-
InChIKeyYFCUYPNOEYARJS-GDNBJRDFSA-N
MW239.29 g/mol
LogP2.27
Rot. Bonds4

About N-benzyl-2-fluoro-3-hydroxy-2,3-dimethylbutan-1-imine oxide

N-benzyl-2-fluoro-3-hydroxy-2,3-dimethylbutan-1-imine oxide (PubChem CID 10728696) has the molecular formula C13H18FNO2 and a molecular weight of 239.29 g/mol. Its IUPAC name is N-benzyl-2-fluoro-3-hydroxy-2,3-dimethylbutan-1-imine oxide.

Molecular Properties

Compound NameN-benzyl-2-fluoro-3-hydroxy-2,3-dimethylbutan-1-imine oxide
PubChem CID10728696
Molecular FormulaC13H18FNO2
Molecular Weight239.29 g/mol
Exact Mass239.13
IUPAC NameN-benzyl-2-fluoro-3-hydroxy-2,3-dimethylbutan-1-imine oxide
SMILESCC(C)(O)C(C)(F)/C=[N+](\[O-])Cc1ccccc1
InChIInChI=1S/C13H18FNO2/c1-12(2,16)13(3,14)10-15(17)9-11-7-5-4-6-8-11/h4-8,10,16H,9H2,1-3H3/b15-10-
InChIKeyYFCUYPNOEYARJS-GDNBJRDFSA-N
XLogP2.27
TPSA46.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.29
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-benzylpropan-1-imine oxide
CID 11126595
(E)-N-[(3-fluorophenyl)methyl]-N'-[(2-methylpropan-2-yl)oxy]ethane-1,2-diimine
CID 172983284
(Z)-N-benzylhept-4-en-1-imine oxide
CID 170783256
N-benzyl-3-methylbutan-1-imine oxide
CID 10241645
N-benzyl-2,2-dimethylpropan-1-imine oxide
CID 11019669
N-benzylbutan-1-imine oxide
CID 11819582
N-benzylheptan-1-imine oxide
CID 13594283
N-benzylbutan-1-imine oxide
CID 134879375
N-benzyloctan-1-imine oxide
CID 134895529
N-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-2-fluoro-2,3-dimethylbutan-1-imine oxide
CID 10784284
4-Benzylimino-2-methylpentan-2-ol
CID 792883
N-Benzyl-2,2-dimethylpropan-1-imine N-oxide
CID 71345724

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-fluoro-3-hydroxy-2,3-dimethylbutan-1-imine oxide?
The IUPAC name of N-benzyl-2-fluoro-3-hydroxy-2,3-dimethylbutan-1-imine oxide (CID 10728696) is N-benzyl-2-fluoro-3-hydroxy-2,3-dimethylbutan-1-imine oxide.
What is the SMILES notation for N-benzyl-2-fluoro-3-hydroxy-2,3-dimethylbutan-1-imine oxide?
The canonical SMILES for N-benzyl-2-fluoro-3-hydroxy-2,3-dimethylbutan-1-imine oxide is CC(C)(O)C(C)(F)/C=[N+](\[O-])Cc1ccccc1.
What is the InChIKey of N-benzyl-2-fluoro-3-hydroxy-2,3-dimethylbutan-1-imine oxide?
The InChIKey is YFCUYPNOEYARJS-GDNBJRDFSA-N. The full InChI is InChI=1S/C13H18FNO2/c1-12(2,16)13(3,14)10-15(17)9-11-7-5-4-6-8-11/h4-8,10,16H,9H2,1-3H3/b15-10-.
What are the key properties of N-benzyl-2-fluoro-3-hydroxy-2,3-dimethylbutan-1-imine oxide?
N-benzyl-2-fluoro-3-hydroxy-2,3-dimethylbutan-1-imine oxide has a molecular weight of 239.29 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-fluoro-3-hydroxy-2,3-dimethylbutan-1-imine oxide is sourced from PubChem (CID 10728696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).