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

C14H20FN3O — CID 59154958

IUPAC1-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-4-butylbenzene
SMILESCCCCc1ccc([C@@H](OC)[C@@H](CF)N=[N+]=[N-])cc1
InChIInChI=1S/C14H20FN3O/c1-3-4-5-11-6-8-12(9-7-11)14(19-2)13(10-15)17-18-16/h6-9,13-14H,3-5,10H2,1-2H3/t13-,14-/m1/s1
InChIKeyQSJQDCFANADVFY-ZIAGYGMSSA-N
MW265.33 g/mol
LogP4.37
Rot. Bonds8

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

1-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-4-butylbenzene (PubChem CID 59154958) has the molecular formula C14H20FN3O and a molecular weight of 265.33 g/mol. Its IUPAC name is 1-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-4-butylbenzene.

Molecular Properties

Compound Name1-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-4-butylbenzene
PubChem CID59154958
Molecular FormulaC14H20FN3O
Molecular Weight265.33 g/mol
Exact Mass265.16
IUPAC Name1-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-4-butylbenzene
SMILESCCCCc1ccc([C@@H](OC)[C@@H](CF)N=[N+]=[N-])cc1
InChIInChI=1S/C14H20FN3O/c1-3-4-5-11-6-8-12(9-7-11)14(19-2)13(10-15)17-18-16/h6-9,13-14H,3-5,10H2,1-2H3/t13-,14-/m1/s1
InChIKeyQSJQDCFANADVFY-ZIAGYGMSSA-N
XLogP4.37
TPSA57.99 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 54.37
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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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-4-butylbenzene?
The IUPAC name of 1-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-4-butylbenzene (CID 59154958) is 1-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-4-butylbenzene.
What is the SMILES notation for 1-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-4-butylbenzene?
The canonical SMILES for 1-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-4-butylbenzene is CCCCc1ccc([C@@H](OC)[C@@H](CF)N=[N+]=[N-])cc1.
What is the InChIKey of 1-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-4-butylbenzene?
The InChIKey is QSJQDCFANADVFY-ZIAGYGMSSA-N. The full InChI is InChI=1S/C14H20FN3O/c1-3-4-5-11-6-8-12(9-7-11)14(19-2)13(10-15)17-18-16/h6-9,13-14H,3-5,10H2,1-2H3/t13-,14-/m1/s1.
What are the key properties of 1-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-4-butylbenzene?
1-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-4-butylbenzene has a molecular weight of 265.33 g/mol, XLogP of 4.37, 8 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-butylbenzene is sourced from PubChem (CID 59154958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).