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

C12H14FN3O2 — CID 71066532

IUPAC1-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]ethanone
SMILESCO[C@H](c1ccc(C(C)=O)cc1)[C@@H](CF)N=[N+]=[N-]
InChIInChI=1S/C12H14FN3O2/c1-8(17)9-3-5-10(6-4-9)12(18-2)11(7-13)15-16-14/h3-6,11-12H,7H2,1-2H3/t11-,12-/m1/s1
InChIKeyUGZJWHFXIBLVMY-VXGBXAGGSA-N
MW251.26 g/mol
LogP3.23
Rot. Bonds6

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

1-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]ethanone (PubChem CID 71066532) has the molecular formula C12H14FN3O2 and a molecular weight of 251.26 g/mol. Its IUPAC name is 1-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]ethanone
PubChem CID71066532
Molecular FormulaC12H14FN3O2
Molecular Weight251.26 g/mol
Exact Mass251.11
IUPAC Name1-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]ethanone
SMILESCO[C@H](c1ccc(C(C)=O)cc1)[C@@H](CF)N=[N+]=[N-]
InChIInChI=1S/C12H14FN3O2/c1-8(17)9-3-5-10(6-4-9)12(18-2)11(7-13)15-16-14/h3-6,11-12H,7H2,1-2H3/t11-,12-/m1/s1
InChIKeyUGZJWHFXIBLVMY-VXGBXAGGSA-N
XLogP3.23
TPSA75.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.26
LogP ≤ 53.23
H-Bond Donors ≤ 50
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': '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]ethanone?
The IUPAC name of 1-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]ethanone (CID 71066532) is 1-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]ethanone?
The canonical SMILES for 1-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]ethanone is CO[C@H](c1ccc(C(C)=O)cc1)[C@@H](CF)N=[N+]=[N-].
What is the InChIKey of 1-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]ethanone?
The InChIKey is UGZJWHFXIBLVMY-VXGBXAGGSA-N. The full InChI is InChI=1S/C12H14FN3O2/c1-8(17)9-3-5-10(6-4-9)12(18-2)11(7-13)15-16-14/h3-6,11-12H,7H2,1-2H3/t11-,12-/m1/s1.
What are the key properties of 1-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]ethanone?
1-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]ethanone has a molecular weight of 251.26 g/mol, XLogP of 3.23, 6 rotatable bonds, 0 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]ethanone is sourced from PubChem (CID 71066532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).