1-(3-amino-4-fluorophenyl)-3-(prop-2-enylamino)propan-1-ol

C₁₂H₁₇FN₂O — CID 112513182

About 1-(3-amino-4-fluorophenyl)-3-(prop-2-enylamino)propan-1-ol

1-(3-amino-4-fluorophenyl)-3-(prop-2-enylamino)propan-1-ol (PubChem CID 112513182) has the molecular formula C₁₂H₁₇FN₂O and a molecular weight of 224.28 g/mol. Its IUPAC name is 1-(3-amino-4-fluorophenyl)-3-(prop-2-enylamino)propan-1-ol.

Molecular Properties

• Compound Name: 1-(3-amino-4-fluorophenyl)-3-(prop-2-enylamino)propan-1-ol
• PubChem CID: 112513182
• Molecular Formula: C₁₂H₁₇FN₂O
• Molecular Weight: 224.28 g/mol
• Exact Mass: 224.13
• IUPAC Name: 1-(3-amino-4-fluorophenyl)-3-(prop-2-enylamino)propan-1-ol
• SMILES: C=CCNCCC(O)c1ccc(F)c(N)c1
• InChI: InChI=1S/C12H17FN2O/c1-2-6-15-7-5-12(16)9-3-4-10(13)11(14)8-9/h2-4,8,12,15-16H,1,5-7,14H2
• InChIKey: VSFIDVCORIPZOO-UHFFFAOYSA-N
• XLogP: 1.61
• TPSA: 58.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 16
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	224.28
LogP ≤ 5	1.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-4-fluorophenyl)-3-(prop-2-enylamino)propan-1-ol?

The IUPAC name of 1-(3-amino-4-fluorophenyl)-3-(prop-2-enylamino)propan-1-ol (CID 112513182) is 1-(3-amino-4-fluorophenyl)-3-(prop-2-enylamino)propan-1-ol.

What is the SMILES notation for 1-(3-amino-4-fluorophenyl)-3-(prop-2-enylamino)propan-1-ol?

The canonical SMILES for 1-(3-amino-4-fluorophenyl)-3-(prop-2-enylamino)propan-1-ol is C=CCNCCC(O)c1ccc(F)c(N)c1.

What is the InChIKey of 1-(3-amino-4-fluorophenyl)-3-(prop-2-enylamino)propan-1-ol?

The InChIKey is VSFIDVCORIPZOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2O/c1-2-6-15-7-5-12(16)9-3-4-10(13)11(14)8-9/h2-4,8,12,15-16H,1,5-7,14H2.

What are the key properties of 1-(3-amino-4-fluorophenyl)-3-(prop-2-enylamino)propan-1-ol?

1-(3-amino-4-fluorophenyl)-3-(prop-2-enylamino)propan-1-ol has a molecular weight of 224.28 g/mol, XLogP of 1.61, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-amino-4-fluorophenyl)-3-(prop-2-enylamino)propan-1-ol is sourced from PubChem (CID 112513182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 112513182 — identifiers, structure, computed properties (public domain)

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