1-(3-amino-4-fluorophenyl)-3-azidopropane-1,2-diol

C9H11FN4O2 — CID 170825736

IUPAC1-(3-amino-4-fluorophenyl)-3-azidopropane-1,2-diol
SMILES[N-]=[N+]=NCC(O)C(O)c1ccc(F)c(N)c1
InChIInChI=1S/C9H11FN4O2/c10-6-2-1-5(3-7(6)11)9(16)8(15)4-13-14-12/h1-3,8-9,15-16H,4,11H2
InChIKeyRETRWUJQOGBQEE-UHFFFAOYSA-N
MW226.21 g/mol
LogP1.11
Rot. Bonds4

About 1-(3-amino-4-fluorophenyl)-3-azidopropane-1,2-diol

1-(3-amino-4-fluorophenyl)-3-azidopropane-1,2-diol (PubChem CID 170825736) has the molecular formula C9H11FN4O2 and a molecular weight of 226.21 g/mol. Its IUPAC name is 1-(3-amino-4-fluorophenyl)-3-azidopropane-1,2-diol.

Molecular Properties

Compound Name1-(3-amino-4-fluorophenyl)-3-azidopropane-1,2-diol
PubChem CID170825736
Molecular FormulaC9H11FN4O2
Molecular Weight226.21 g/mol
Exact Mass226.09
IUPAC Name1-(3-amino-4-fluorophenyl)-3-azidopropane-1,2-diol
SMILES[N-]=[N+]=NCC(O)C(O)c1ccc(F)c(N)c1
InChIInChI=1S/C9H11FN4O2/c10-6-2-1-5(3-7(6)11)9(16)8(15)4-13-14-12/h1-3,8-9,15-16H,4,11H2
InChIKeyRETRWUJQOGBQEE-UHFFFAOYSA-N
XLogP1.11
TPSA115.24 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.21
LogP ≤ 51.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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-(3-amino-4-fluorophenyl)-3-azidopropane-1,2-diol?
The IUPAC name of 1-(3-amino-4-fluorophenyl)-3-azidopropane-1,2-diol (CID 170825736) is 1-(3-amino-4-fluorophenyl)-3-azidopropane-1,2-diol.
What is the SMILES notation for 1-(3-amino-4-fluorophenyl)-3-azidopropane-1,2-diol?
The canonical SMILES for 1-(3-amino-4-fluorophenyl)-3-azidopropane-1,2-diol is [N-]=[N+]=NCC(O)C(O)c1ccc(F)c(N)c1.
What is the InChIKey of 1-(3-amino-4-fluorophenyl)-3-azidopropane-1,2-diol?
The InChIKey is RETRWUJQOGBQEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11FN4O2/c10-6-2-1-5(3-7(6)11)9(16)8(15)4-13-14-12/h1-3,8-9,15-16H,4,11H2.
What are the key properties of 1-(3-amino-4-fluorophenyl)-3-azidopropane-1,2-diol?
1-(3-amino-4-fluorophenyl)-3-azidopropane-1,2-diol has a molecular weight of 226.21 g/mol, XLogP of 1.11, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-4-fluorophenyl)-3-azidopropane-1,2-diol is sourced from PubChem (CID 170825736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).