3-N-[1-[5-[1-(2,2-dimethylcyclopropyl)ethenylamino]-2,3-dimethylphenyl]ethenyl]-2,4-difluorobenzene-1,3-diamine

C₂₃H₂₇F₂N₃ — CID 134442021

About 3-N-[1-[5-[1-(2,2-dimethylcyclopropyl)ethenylamino]-2,3-dimethylphenyl]ethenyl]-2,4-difluorobenzene-1,3-diamine

3-N-[1-[5-[1-(2,2-dimethylcyclopropyl)ethenylamino]-2,3-dimethylphenyl]ethenyl]-2,4-difluorobenzene-1,3-diamine (PubChem CID 134442021) has the molecular formula C₂₃H₂₇F₂N₃ and a molecular weight of 383.49 g/mol. Its IUPAC name is 3-N-[1-[5-[1-(2,2-dimethylcyclopropyl)ethenylamino]-2,3-dimethylphenyl]ethenyl]-2,4-difluorobenzene-1,3-diamine.

Molecular Properties

• Compound Name: 3-N-[1-[5-[1-(2,2-dimethylcyclopropyl)ethenylamino]-2,3-dimethylphenyl]ethenyl]-2,4-difluorobenzene-1,3-diamine
• PubChem CID: 134442021
• Molecular Formula: C₂₃H₂₇F₂N₃
• Molecular Weight: 383.49 g/mol
• Exact Mass: 383.22
• IUPAC Name: 3-N-[1-[5-[1-(2,2-dimethylcyclopropyl)ethenylamino]-2,3-dimethylphenyl]ethenyl]-2,4-difluorobenzene-1,3-diamine
• SMILES: C=C(Nc1c(F)ccc(N)c1F)c1cc(NC(=C)C2CC2(C)C)cc(C)c1C
• InChI: InChI=1S/C23H27F2N3/c1-12-9-16(27-15(4)18-11-23(18,5)6)10-17(13(12)2)14(3)28-22-19(24)7-8-20(26)21(22)25/h7-10,18,27-28H,3-4,11,26H2,1-2,5-6H3
• InChIKey: XNEAYZFHEGRLKD-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 50.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	383.49
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-N-[1-[5-[1-(2,2-dimethylcyclopropyl)ethenylamino]-2,3-dimethylphenyl]ethenyl]-2,4-difluorobenzene-1,3-diamine?

The IUPAC name of 3-N-[1-[5-[1-(2,2-dimethylcyclopropyl)ethenylamino]-2,3-dimethylphenyl]ethenyl]-2,4-difluorobenzene-1,3-diamine (CID 134442021) is 3-N-[1-[5-[1-(2,2-dimethylcyclopropyl)ethenylamino]-2,3-dimethylphenyl]ethenyl]-2,4-difluorobenzene-1,3-diamine.

What is the SMILES notation for 3-N-[1-[5-[1-(2,2-dimethylcyclopropyl)ethenylamino]-2,3-dimethylphenyl]ethenyl]-2,4-difluorobenzene-1,3-diamine?

The canonical SMILES for 3-N-[1-[5-[1-(2,2-dimethylcyclopropyl)ethenylamino]-2,3-dimethylphenyl]ethenyl]-2,4-difluorobenzene-1,3-diamine is C=C(Nc1c(F)ccc(N)c1F)c1cc(NC(=C)C2CC2(C)C)cc(C)c1C.

What is the InChIKey of 3-N-[1-[5-[1-(2,2-dimethylcyclopropyl)ethenylamino]-2,3-dimethylphenyl]ethenyl]-2,4-difluorobenzene-1,3-diamine?

The InChIKey is XNEAYZFHEGRLKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F2N3/c1-12-9-16(27-15(4)18-11-23(18,5)6)10-17(13(12)2)14(3)28-22-19(24)7-8-20(26)21(22)25/h7-10,18,27-28H,3-4,11,26H2,1-2,5-6H3.

What are the key properties of 3-N-[1-[5-[1-(2,2-dimethylcyclopropyl)ethenylamino]-2,3-dimethylphenyl]ethenyl]-2,4-difluorobenzene-1,3-diamine?

3-N-[1-[5-[1-(2,2-dimethylcyclopropyl)ethenylamino]-2,3-dimethylphenyl]ethenyl]-2,4-difluorobenzene-1,3-diamine has a molecular weight of 383.49 g/mol, XLogP of 6.22, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N-[1-[5-[1-(2,2-dimethylcyclopropyl)ethenylamino]-2,3-dimethylphenyl]ethenyl]-2,4-difluorobenzene-1,3-diamine is sourced from PubChem (CID 134442021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 134442021 — identifiers, structure, computed properties (public domain)

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