1-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-4-(azidomethyl)benzene

C11H13FN6O — CID 59154994

IUPAC1-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-4-(azidomethyl)benzene
SMILESCO[C@H](c1ccc(CN=[N+]=[N-])cc1)[C@@H](CF)N=[N+]=[N-]
InChIInChI=1S/C11H13FN6O/c1-19-11(10(6-12)16-18-14)9-4-2-8(3-5-9)7-15-17-13/h2-5,10-11H,6-7H2,1H3/t10-,11-/m1/s1
InChIKeySOABTYXQVHHQBS-GHMZBOCLSA-N
MW264.26 g/mol
LogP3.83
Rot. Bonds7

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

1-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-4-(azidomethyl)benzene (PubChem CID 59154994) has the molecular formula C11H13FN6O and a molecular weight of 264.26 g/mol. Its IUPAC name is 1-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-4-(azidomethyl)benzene.

Molecular Properties

Compound Name1-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-4-(azidomethyl)benzene
PubChem CID59154994
Molecular FormulaC11H13FN6O
Molecular Weight264.26 g/mol
Exact Mass264.11
IUPAC Name1-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-4-(azidomethyl)benzene
SMILESCO[C@H](c1ccc(CN=[N+]=[N-])cc1)[C@@H](CF)N=[N+]=[N-]
InChIInChI=1S/C11H13FN6O/c1-19-11(10(6-12)16-18-14)9-4-2-8(3-5-9)7-15-17-13/h2-5,10-11H,6-7H2,1H3/t10-,11-/m1/s1
InChIKeySOABTYXQVHHQBS-GHMZBOCLSA-N
XLogP3.83
TPSA106.75 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.26
LogP ≤ 53.83
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-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-4-(azidomethyl)benzene?
The IUPAC name of 1-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-4-(azidomethyl)benzene (CID 59154994) is 1-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-4-(azidomethyl)benzene.
What is the SMILES notation for 1-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-4-(azidomethyl)benzene?
The canonical SMILES for 1-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-4-(azidomethyl)benzene is CO[C@H](c1ccc(CN=[N+]=[N-])cc1)[C@@H](CF)N=[N+]=[N-].
What is the InChIKey of 1-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-4-(azidomethyl)benzene?
The InChIKey is SOABTYXQVHHQBS-GHMZBOCLSA-N. The full InChI is InChI=1S/C11H13FN6O/c1-19-11(10(6-12)16-18-14)9-4-2-8(3-5-9)7-15-17-13/h2-5,10-11H,6-7H2,1H3/t10-,11-/m1/s1.
What are the key properties of 1-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-4-(azidomethyl)benzene?
1-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-4-(azidomethyl)benzene has a molecular weight of 264.26 g/mol, XLogP of 3.83, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-4-(azidomethyl)benzene is sourced from PubChem (CID 59154994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).