1-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]ethanimine

C12H15FN4O — CID 59155101

IUPAC1-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]ethanimine
SMILES[H]/N=C(\C)c1ccc([C@@H](OC)[C@@H](CF)N=[N+]=[N-])cc1
InChIInChI=1S/C12H15FN4O/c1-8(14)9-3-5-10(6-4-9)12(18-2)11(7-13)16-17-15/h3-6,11-12,14H,7H2,1-2H3/b14-8+/t11-,12-/m1/s1
InChIKeySOIGHFNLOUEUSP-MEUQCKMUSA-N
MW250.28 g/mol
LogP3.41
Rot. Bonds6

About 1-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]ethanimine

1-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]ethanimine (PubChem CID 59155101) has the molecular formula C12H15FN4O and a molecular weight of 250.28 g/mol. Its IUPAC name is 1-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]ethanimine.

Molecular Properties

Compound Name1-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]ethanimine
PubChem CID59155101
Molecular FormulaC12H15FN4O
Molecular Weight250.28 g/mol
Exact Mass250.12
IUPAC Name1-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]ethanimine
SMILES[H]/N=C(\C)c1ccc([C@@H](OC)[C@@H](CF)N=[N+]=[N-])cc1
InChIInChI=1S/C12H15FN4O/c1-8(14)9-3-5-10(6-4-9)12(18-2)11(7-13)16-17-15/h3-6,11-12,14H,7H2,1-2H3/b14-8+/t11-,12-/m1/s1
InChIKeySOIGHFNLOUEUSP-MEUQCKMUSA-N
XLogP3.41
TPSA81.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.28
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]ethanimine?
The IUPAC name of 1-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]ethanimine (CID 59155101) is 1-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]ethanimine.
What is the SMILES notation for 1-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]ethanimine?
The canonical SMILES for 1-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]ethanimine is [H]/N=C(\C)c1ccc([C@@H](OC)[C@@H](CF)N=[N+]=[N-])cc1.
What is the InChIKey of 1-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]ethanimine?
The InChIKey is SOIGHFNLOUEUSP-MEUQCKMUSA-N. The full InChI is InChI=1S/C12H15FN4O/c1-8(14)9-3-5-10(6-4-9)12(18-2)11(7-13)16-17-15/h3-6,11-12,14H,7H2,1-2H3/b14-8+/t11-,12-/m1/s1.
What are the key properties of 1-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]ethanimine?
1-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]ethanimine has a molecular weight of 250.28 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]ethanimine is sourced from PubChem (CID 59155101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).