1-N,1-N,3,4-tetrakis(trifluoromethyl)benzene-1,2-diamine

C₁₀H₄F₁₂N₂ — CID 91400808

About 1-N,1-N,3,4-tetrakis(trifluoromethyl)benzene-1,2-diamine

1-N,1-N,3,4-tetrakis(trifluoromethyl)benzene-1,2-diamine (PubChem CID 91400808) has the molecular formula C₁₀H₄F₁₂N₂ and a molecular weight of 380.13 g/mol. Its IUPAC name is 1-N,1-N,3,4-tetrakis(trifluoromethyl)benzene-1,2-diamine.

Molecular Properties

• Compound Name: 1-N,1-N,3,4-tetrakis(trifluoromethyl)benzene-1,2-diamine
• PubChem CID: 91400808
• Molecular Formula: C₁₀H₄F₁₂N₂
• Molecular Weight: 380.13 g/mol
• Exact Mass: 380.02
• IUPAC Name: 1-N,1-N,3,4-tetrakis(trifluoromethyl)benzene-1,2-diamine
• SMILES: Nc1c(N(C(F)(F)F)C(F)(F)F)ccc(C(F)(F)F)c1C(F)(F)F
• InChI: InChI=1S/C10H4F12N2/c11-7(12,13)3-1-2-4(6(23)5(3)8(14,15)16)24(9(17,18)19)10(20,21)22/h1-2H,23H2
• InChIKey: BNESKAOZMSXWHA-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 29.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	380.13
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-N,1-N,3,4-tetrakis(trifluoromethyl)benzene-1,2-diamine?

The IUPAC name of 1-N,1-N,3,4-tetrakis(trifluoromethyl)benzene-1,2-diamine (CID 91400808) is 1-N,1-N,3,4-tetrakis(trifluoromethyl)benzene-1,2-diamine.

What is the SMILES notation for 1-N,1-N,3,4-tetrakis(trifluoromethyl)benzene-1,2-diamine?

The canonical SMILES for 1-N,1-N,3,4-tetrakis(trifluoromethyl)benzene-1,2-diamine is Nc1c(N(C(F)(F)F)C(F)(F)F)ccc(C(F)(F)F)c1C(F)(F)F.

What is the InChIKey of 1-N,1-N,3,4-tetrakis(trifluoromethyl)benzene-1,2-diamine?

The InChIKey is BNESKAOZMSXWHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4F12N2/c11-7(12,13)3-1-2-4(6(23)5(3)8(14,15)16)24(9(17,18)19)10(20,21)22/h1-2H,23H2.

What are the key properties of 1-N,1-N,3,4-tetrakis(trifluoromethyl)benzene-1,2-diamine?

1-N,1-N,3,4-tetrakis(trifluoromethyl)benzene-1,2-diamine has a molecular weight of 380.13 g/mol, XLogP of 5.15, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N,1-N,3,4-tetrakis(trifluoromethyl)benzene-1,2-diamine is sourced from PubChem (CID 91400808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 91400808 — identifiers, structure, computed properties (public domain)

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