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

C13H17F2N3OS — CID 59154815

IUPAC1-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-4-(3-fluoropropylsulfanyl)benzene
SMILESCO[C@H](c1ccc(SCCCF)cc1)[C@@H](CF)N=[N+]=[N-]
InChIInChI=1S/C13H17F2N3OS/c1-19-13(12(9-15)17-18-16)10-3-5-11(6-4-10)20-8-2-7-14/h3-6,12-13H,2,7-9H2,1H3/t12-,13-/m1/s1
InChIKeyXDLZMVWUPIAUBX-CHWSQXEVSA-N
MW301.36 g/mol
LogP4.47
Rot. Bonds9

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

1-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-4-(3-fluoropropylsulfanyl)benzene (PubChem CID 59154815) has the molecular formula C13H17F2N3OS and a molecular weight of 301.36 g/mol. Its IUPAC name is 1-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-4-(3-fluoropropylsulfanyl)benzene.

Molecular Properties

Compound Name1-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-4-(3-fluoropropylsulfanyl)benzene
PubChem CID59154815
Molecular FormulaC13H17F2N3OS
Molecular Weight301.36 g/mol
Exact Mass301.11
IUPAC Name1-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-4-(3-fluoropropylsulfanyl)benzene
SMILESCO[C@H](c1ccc(SCCCF)cc1)[C@@H](CF)N=[N+]=[N-]
InChIInChI=1S/C13H17F2N3OS/c1-19-13(12(9-15)17-18-16)10-3-5-11(6-4-10)20-8-2-7-14/h3-6,12-13H,2,7-9H2,1H3/t12-,13-/m1/s1
InChIKeyXDLZMVWUPIAUBX-CHWSQXEVSA-N
XLogP4.47
TPSA57.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.36
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-(3-fluoropropylsulfanyl)benzene?
The IUPAC name of 1-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-4-(3-fluoropropylsulfanyl)benzene (CID 59154815) is 1-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-4-(3-fluoropropylsulfanyl)benzene.
What is the SMILES notation for 1-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-4-(3-fluoropropylsulfanyl)benzene?
The canonical SMILES for 1-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-4-(3-fluoropropylsulfanyl)benzene is CO[C@H](c1ccc(SCCCF)cc1)[C@@H](CF)N=[N+]=[N-].
What is the InChIKey of 1-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-4-(3-fluoropropylsulfanyl)benzene?
The InChIKey is XDLZMVWUPIAUBX-CHWSQXEVSA-N. The full InChI is InChI=1S/C13H17F2N3OS/c1-19-13(12(9-15)17-18-16)10-3-5-11(6-4-10)20-8-2-7-14/h3-6,12-13H,2,7-9H2,1H3/t12-,13-/m1/s1.
What are the key properties of 1-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-4-(3-fluoropropylsulfanyl)benzene?
1-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-4-(3-fluoropropylsulfanyl)benzene has a molecular weight of 301.36 g/mol, XLogP of 4.47, 9 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-(3-fluoropropylsulfanyl)benzene is sourced from PubChem (CID 59154815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).