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

C11H14FN3O — CID 71206915

IUPAC1-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-4-methylbenzene
SMILESCO[C@H](c1ccc(C)cc1)[C@@H](CF)N=[N+]=[N-]
InChIInChI=1S/C11H14FN3O/c1-8-3-5-9(6-4-8)11(16-2)10(7-12)14-15-13/h3-6,10-11H,7H2,1-2H3/t10-,11-/m1/s1
InChIKeyHFTHEUCUDPEOCF-GHMZBOCLSA-N
MW223.25 g/mol
LogP3.33
Rot. Bonds5

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

1-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-4-methylbenzene (PubChem CID 71206915) has the molecular formula C11H14FN3O and a molecular weight of 223.25 g/mol. Its IUPAC name is 1-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-4-methylbenzene.

Molecular Properties

Compound Name1-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-4-methylbenzene
PubChem CID71206915
Molecular FormulaC11H14FN3O
Molecular Weight223.25 g/mol
Exact Mass223.11
IUPAC Name1-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-4-methylbenzene
SMILESCO[C@H](c1ccc(C)cc1)[C@@H](CF)N=[N+]=[N-]
InChIInChI=1S/C11H14FN3O/c1-8-3-5-9(6-4-8)11(16-2)10(7-12)14-15-13/h3-6,10-11H,7H2,1-2H3/t10-,11-/m1/s1
InChIKeyHFTHEUCUDPEOCF-GHMZBOCLSA-N
XLogP3.33
TPSA57.99 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.25
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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Related Compounds

1-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-4-methylsulfanylbenzene
CID 59154836
5-[4-[(1R)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-2-methylpyridine
CID 134395651
1-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-4-nitrobenzene
CID 59154797
3-amino-4-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]cyclobut-3-ene-1,2-dione
CID 71066513
2-[4-[(1R)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-1,3-thiazole
CID 134395495
[5-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-2-pyridinyl]methanol
CID 59154907
(2R)-1-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-2-(fluoromethyl)pyrrolidine
CID 71066531
4-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-1,4-thiazinane 1,1-dioxide
CID 59154959
2-[[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]methylamino]acetamide
CID 59154871
3-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]thiolane 1,1-dioxide
CID 59155325
1-[[(Z)-2-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]but-2-enylidene]amino]ethanamine
CID 71066626
1-[(1R,2S)-2-azido-3-fluoro-1-(fluoromethoxy)propyl]-4-methylsulfonylbenzene
CID 59154817

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-4-methylbenzene?
The IUPAC name of 1-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-4-methylbenzene (CID 71206915) is 1-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-4-methylbenzene.
What is the SMILES notation for 1-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-4-methylbenzene?
The canonical SMILES for 1-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-4-methylbenzene is CO[C@H](c1ccc(C)cc1)[C@@H](CF)N=[N+]=[N-].
What is the InChIKey of 1-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-4-methylbenzene?
The InChIKey is HFTHEUCUDPEOCF-GHMZBOCLSA-N. The full InChI is InChI=1S/C11H14FN3O/c1-8-3-5-9(6-4-8)11(16-2)10(7-12)14-15-13/h3-6,10-11H,7H2,1-2H3/t10-,11-/m1/s1.
What are the key properties of 1-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-4-methylbenzene?
1-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-4-methylbenzene has a molecular weight of 223.25 g/mol, XLogP of 3.33, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-4-methylbenzene is sourced from PubChem (CID 71206915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).