1-(2-bromo-5-fluoroanilino)-3-(3-methylphenoxy)propan-2-ol

C₁₆H₁₇BrFNO₂ — CID 107635972

About 1-(2-bromo-5-fluoroanilino)-3-(3-methylphenoxy)propan-2-ol

1-(2-bromo-5-fluoroanilino)-3-(3-methylphenoxy)propan-2-ol (PubChem CID 107635972) has the molecular formula C₁₆H₁₇BrFNO₂ and a molecular weight of 354.22 g/mol. Its IUPAC name is 1-(2-bromo-5-fluoroanilino)-3-(3-methylphenoxy)propan-2-ol.

Molecular Properties

• Compound Name: 1-(2-bromo-5-fluoroanilino)-3-(3-methylphenoxy)propan-2-ol
• PubChem CID: 107635972
• Molecular Formula: C₁₆H₁₇BrFNO₂
• Molecular Weight: 354.22 g/mol
• Exact Mass: 353.04
• IUPAC Name: 1-(2-bromo-5-fluoroanilino)-3-(3-methylphenoxy)propan-2-ol
• SMILES: Cc1cccc(OCC(O)CNc2cc(F)ccc2Br)c1
• InChI: InChI=1S/C16H17BrFNO2/c1-11-3-2-4-14(7-11)21-10-13(20)9-19-16-8-12(18)5-6-15(16)17/h2-8,13,19-20H,9-10H2,1H3
• InChIKey: NCMBNUZSIZFWBG-UHFFFAOYSA-N
• XLogP: 3.75
• TPSA: 41.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	354.22
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-5-fluoroanilino)-3-(3-methylphenoxy)propan-2-ol?

The IUPAC name of 1-(2-bromo-5-fluoroanilino)-3-(3-methylphenoxy)propan-2-ol (CID 107635972) is 1-(2-bromo-5-fluoroanilino)-3-(3-methylphenoxy)propan-2-ol.

What is the SMILES notation for 1-(2-bromo-5-fluoroanilino)-3-(3-methylphenoxy)propan-2-ol?

The canonical SMILES for 1-(2-bromo-5-fluoroanilino)-3-(3-methylphenoxy)propan-2-ol is Cc1cccc(OCC(O)CNc2cc(F)ccc2Br)c1.

What is the InChIKey of 1-(2-bromo-5-fluoroanilino)-3-(3-methylphenoxy)propan-2-ol?

The InChIKey is NCMBNUZSIZFWBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrFNO2/c1-11-3-2-4-14(7-11)21-10-13(20)9-19-16-8-12(18)5-6-15(16)17/h2-8,13,19-20H,9-10H2,1H3.

What are the key properties of 1-(2-bromo-5-fluoroanilino)-3-(3-methylphenoxy)propan-2-ol?

1-(2-bromo-5-fluoroanilino)-3-(3-methylphenoxy)propan-2-ol has a molecular weight of 354.22 g/mol, XLogP of 3.75, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-bromo-5-fluoroanilino)-3-(3-methylphenoxy)propan-2-ol is sourced from PubChem (CID 107635972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 107635972 — identifiers, structure, computed properties (public domain)

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