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

C11H12FN3O2 — CID 59154848

IUPAC4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]benzaldehyde
SMILESCO[C@H](c1ccc(C=O)cc1)[C@@H](CF)N=[N+]=[N-]
InChIInChI=1S/C11H12FN3O2/c1-17-11(10(6-12)14-15-13)9-4-2-8(7-16)3-5-9/h2-5,7,10-11H,6H2,1H3/t10-,11-/m1/s1
InChIKeyJOUPXHCTXRIQBO-GHMZBOCLSA-N
MW237.23 g/mol
LogP2.84
Rot. Bonds6

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

4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]benzaldehyde (PubChem CID 59154848) has the molecular formula C11H12FN3O2 and a molecular weight of 237.23 g/mol. Its IUPAC name is 4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]benzaldehyde.

Molecular Properties

Compound Name4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]benzaldehyde
PubChem CID59154848
Molecular FormulaC11H12FN3O2
Molecular Weight237.23 g/mol
Exact Mass237.09
IUPAC Name4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]benzaldehyde
SMILESCO[C@H](c1ccc(C=O)cc1)[C@@H](CF)N=[N+]=[N-]
InChIInChI=1S/C11H12FN3O2/c1-17-11(10(6-12)14-15-13)9-4-2-8(7-16)3-5-9/h2-5,7,10-11H,6H2,1H3/t10-,11-/m1/s1
InChIKeyJOUPXHCTXRIQBO-GHMZBOCLSA-N
XLogP2.84
TPSA75.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.23
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', '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 4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]benzaldehyde?
The IUPAC name of 4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]benzaldehyde (CID 59154848) is 4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]benzaldehyde.
What is the SMILES notation for 4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]benzaldehyde?
The canonical SMILES for 4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]benzaldehyde is CO[C@H](c1ccc(C=O)cc1)[C@@H](CF)N=[N+]=[N-].
What is the InChIKey of 4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]benzaldehyde?
The InChIKey is JOUPXHCTXRIQBO-GHMZBOCLSA-N. The full InChI is InChI=1S/C11H12FN3O2/c1-17-11(10(6-12)14-15-13)9-4-2-8(7-16)3-5-9/h2-5,7,10-11H,6H2,1H3/t10-,11-/m1/s1.
What are the key properties of 4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]benzaldehyde?
4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]benzaldehyde has a molecular weight of 237.23 g/mol, XLogP of 2.84, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]benzaldehyde is sourced from PubChem (CID 59154848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).