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

C13H17FN4O2 — CID 59154819

IUPAC4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-N,N-dimethylbenzamide
SMILESCO[C@H](c1ccc(C(=O)N(C)C)cc1)[C@@H](CF)N=[N+]=[N-]
InChIInChI=1S/C13H17FN4O2/c1-18(2)13(19)10-6-4-9(5-7-10)12(20-3)11(8-14)16-17-15/h4-7,11-12H,8H2,1-3H3/t11-,12-/m1/s1
InChIKeyZTNKTUMUPCGASO-VXGBXAGGSA-N
MW280.30 g/mol
LogP2.72
Rot. Bonds6

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

4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-N,N-dimethylbenzamide (PubChem CID 59154819) has the molecular formula C13H17FN4O2 and a molecular weight of 280.30 g/mol. Its IUPAC name is 4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-N,N-dimethylbenzamide
PubChem CID59154819
Molecular FormulaC13H17FN4O2
Molecular Weight280.30 g/mol
Exact Mass280.13
IUPAC Name4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-N,N-dimethylbenzamide
SMILESCO[C@H](c1ccc(C(=O)N(C)C)cc1)[C@@H](CF)N=[N+]=[N-]
InChIInChI=1S/C13H17FN4O2/c1-18(2)13(19)10-6-4-9(5-7-10)12(20-3)11(8-14)16-17-15/h4-7,11-12H,8H2,1-3H3/t11-,12-/m1/s1
InChIKeyZTNKTUMUPCGASO-VXGBXAGGSA-N
XLogP2.72
TPSA78.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.30
LogP ≤ 52.72
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 4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-N,N-dimethylbenzamide?
The IUPAC name of 4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-N,N-dimethylbenzamide (CID 59154819) is 4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-N,N-dimethylbenzamide?
The canonical SMILES for 4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-N,N-dimethylbenzamide is CO[C@H](c1ccc(C(=O)N(C)C)cc1)[C@@H](CF)N=[N+]=[N-].
What is the InChIKey of 4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-N,N-dimethylbenzamide?
The InChIKey is ZTNKTUMUPCGASO-VXGBXAGGSA-N. The full InChI is InChI=1S/C13H17FN4O2/c1-18(2)13(19)10-6-4-9(5-7-10)12(20-3)11(8-14)16-17-15/h4-7,11-12H,8H2,1-3H3/t11-,12-/m1/s1.
What are the key properties of 4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-N,N-dimethylbenzamide?
4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-N,N-dimethylbenzamide has a molecular weight of 280.30 g/mol, XLogP of 2.72, 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]-N,N-dimethylbenzamide is sourced from PubChem (CID 59154819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).