4-chloro-2-fluoro-5-prop-1-ynoxyaniline

C₉H₇ClFNO — CID 130018887

About 4-chloro-2-fluoro-5-prop-1-ynoxyaniline

4-chloro-2-fluoro-5-prop-1-ynoxyaniline (PubChem CID 130018887) has the molecular formula C₉H₇ClFNO and a molecular weight of 199.61 g/mol. Its IUPAC name is 4-chloro-2-fluoro-5-prop-1-ynoxyaniline.

Molecular Properties

• Compound Name: 4-chloro-2-fluoro-5-prop-1-ynoxyaniline
• PubChem CID: 130018887
• Molecular Formula: C₉H₇ClFNO
• Molecular Weight: 199.61 g/mol
• Exact Mass: 199.02
• IUPAC Name: 4-chloro-2-fluoro-5-prop-1-ynoxyaniline
• SMILES: CC#COc1cc(N)c(F)cc1Cl
• InChI: InChI=1S/C9H7ClFNO/c1-2-3-13-9-5-8(12)7(11)4-6(9)10/h4-5H,12H2,1H3
• InChIKey: XJSVEQYNGQQXGC-UHFFFAOYSA-N
• XLogP: 2.42
• TPSA: 35.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 13
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	199.61
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-fluoro-5-prop-1-ynoxyaniline?

The IUPAC name of 4-chloro-2-fluoro-5-prop-1-ynoxyaniline (CID 130018887) is 4-chloro-2-fluoro-5-prop-1-ynoxyaniline.

What is the SMILES notation for 4-chloro-2-fluoro-5-prop-1-ynoxyaniline?

The canonical SMILES for 4-chloro-2-fluoro-5-prop-1-ynoxyaniline is CC#COc1cc(N)c(F)cc1Cl.

What is the InChIKey of 4-chloro-2-fluoro-5-prop-1-ynoxyaniline?

The InChIKey is XJSVEQYNGQQXGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClFNO/c1-2-3-13-9-5-8(12)7(11)4-6(9)10/h4-5H,12H2,1H3.

What are the key properties of 4-chloro-2-fluoro-5-prop-1-ynoxyaniline?

4-chloro-2-fluoro-5-prop-1-ynoxyaniline has a molecular weight of 199.61 g/mol, XLogP of 2.42, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-2-fluoro-5-prop-1-ynoxyaniline is sourced from PubChem (CID 130018887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 130018887 — identifiers, structure, computed properties (public domain)

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