methyl 3-azido-2-(4-fluoroanilino)propanoate

C10H11FN4O2 — CID 66426879

IUPACmethyl 3-azido-2-(4-fluoroanilino)propanoate
SMILESCOC(=O)C(CN=[N+]=[N-])Nc1ccc(F)cc1
InChIInChI=1S/C10H11FN4O2/c1-17-10(16)9(6-13-15-12)14-8-4-2-7(11)3-5-8/h2-5,9,14H,6H2,1H3
InChIKeyPJWMYZGMKPEWKI-UHFFFAOYSA-N
MW238.22 g/mol
LogP2.09
Rot. Bonds5

About methyl 3-azido-2-(4-fluoroanilino)propanoate

methyl 3-azido-2-(4-fluoroanilino)propanoate (PubChem CID 66426879) has the molecular formula C10H11FN4O2 and a molecular weight of 238.22 g/mol. Its IUPAC name is methyl 3-azido-2-(4-fluoroanilino)propanoate.

Molecular Properties

Compound Namemethyl 3-azido-2-(4-fluoroanilino)propanoate
PubChem CID66426879
Molecular FormulaC10H11FN4O2
Molecular Weight238.22 g/mol
Exact Mass238.09
IUPAC Namemethyl 3-azido-2-(4-fluoroanilino)propanoate
SMILESCOC(=O)C(CN=[N+]=[N-])Nc1ccc(F)cc1
InChIInChI=1S/C10H11FN4O2/c1-17-10(16)9(6-13-15-12)14-8-4-2-7(11)3-5-8/h2-5,9,14H,6H2,1H3
InChIKeyPJWMYZGMKPEWKI-UHFFFAOYSA-N
XLogP2.09
TPSA87.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.22
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 methyl 3-azido-2-(4-fluoroanilino)propanoate?
The IUPAC name of methyl 3-azido-2-(4-fluoroanilino)propanoate (CID 66426879) is methyl 3-azido-2-(4-fluoroanilino)propanoate.
What is the SMILES notation for methyl 3-azido-2-(4-fluoroanilino)propanoate?
The canonical SMILES for methyl 3-azido-2-(4-fluoroanilino)propanoate is COC(=O)C(CN=[N+]=[N-])Nc1ccc(F)cc1.
What is the InChIKey of methyl 3-azido-2-(4-fluoroanilino)propanoate?
The InChIKey is PJWMYZGMKPEWKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11FN4O2/c1-17-10(16)9(6-13-15-12)14-8-4-2-7(11)3-5-8/h2-5,9,14H,6H2,1H3.
What are the key properties of methyl 3-azido-2-(4-fluoroanilino)propanoate?
methyl 3-azido-2-(4-fluoroanilino)propanoate has a molecular weight of 238.22 g/mol, XLogP of 2.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-azido-2-(4-fluoroanilino)propanoate is sourced from PubChem (CID 66426879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).