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

C11H14FN5O — CID 59155010

IUPAC4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc([C@@H](OC)[C@@H](CF)N=[N+]=[N-])cc1
InChIInChI=1S/C11H14FN5O/c1-18-10(9(6-12)16-17-15)7-2-4-8(5-3-7)11(13)14/h2-5,9-10H,6H2,1H3,(H3,13,14)/t9-,10-/m1/s1
InChIKeyWVKOPQBMVAHUQK-NXEZZACHSA-N
MW251.27 g/mol
LogP2.31
Rot. Bonds6

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

4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]benzenecarboximidamide (PubChem CID 59155010) has the molecular formula C11H14FN5O and a molecular weight of 251.27 g/mol. Its IUPAC name is 4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]benzenecarboximidamide.

Molecular Properties

Compound Name4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]benzenecarboximidamide
PubChem CID59155010
Molecular FormulaC11H14FN5O
Molecular Weight251.27 g/mol
Exact Mass251.12
IUPAC Name4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc([C@@H](OC)[C@@H](CF)N=[N+]=[N-])cc1
InChIInChI=1S/C11H14FN5O/c1-18-10(9(6-12)16-17-15)7-2-4-8(5-3-7)11(13)14/h2-5,9-10H,6H2,1H3,(H3,13,14)/t9-,10-/m1/s1
InChIKeyWVKOPQBMVAHUQK-NXEZZACHSA-N
XLogP2.31
TPSA107.86 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.27
LogP ≤ 52.31
H-Bond Donors ≤ 52
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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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]benzenecarboximidamide?
The IUPAC name of 4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]benzenecarboximidamide (CID 59155010) is 4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]benzenecarboximidamide.
What is the SMILES notation for 4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]benzenecarboximidamide?
The canonical SMILES for 4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]benzenecarboximidamide is [H]/N=C(\N)c1ccc([C@@H](OC)[C@@H](CF)N=[N+]=[N-])cc1.
What is the InChIKey of 4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]benzenecarboximidamide?
The InChIKey is WVKOPQBMVAHUQK-NXEZZACHSA-N. The full InChI is InChI=1S/C11H14FN5O/c1-18-10(9(6-12)16-17-15)7-2-4-8(5-3-7)11(13)14/h2-5,9-10H,6H2,1H3,(H3,13,14)/t9-,10-/m1/s1.
What are the key properties of 4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]benzenecarboximidamide?
4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]benzenecarboximidamide has a molecular weight of 251.27 g/mol, XLogP of 2.31, 6 rotatable bonds, 2 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]benzenecarboximidamide is sourced from PubChem (CID 59155010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).