2,6-dichloro-1-N-(4,5-dihydro-1H-imidazol-2-yl)benzene-1,4-diamine;bis(2,2,3,3,4,4,4-heptafluorobutanoic acid)

C17H12Cl2F14N4O4 — CID 155256122

About 2,6-dichloro-1-N-(4,5-dihydro-1H-imidazol-2-yl)benzene-1,4-diamine;bis(2,2,3,3,4,4,4-heptafluorobutanoic acid)

2,6-dichloro-1-N-(4,5-dihydro-1H-imidazol-2-yl)benzene-1,4-diamine;bis(2,2,3,3,4,4,4-heptafluorobutanoic acid) (PubChem CID 155256122) has the molecular formula C17H12Cl2F14N4O4 and a molecular weight of 673.18 g/mol. Its IUPAC name is 2,6-dichloro-1-N-(4,5-dihydro-1H-imidazol-2-yl)benzene-1,4-diamine;bis(2,2,3,3,4,4,4-heptafluorobutanoic acid).

Molecular Properties

• Compound Name: 2,6-dichloro-1-N-(4,5-dihydro-1H-imidazol-2-yl)benzene-1,4-diamine;bis(2,2,3,3,4,4,4-heptafluorobutanoic acid)
• PubChem CID: 155256122
• Molecular Formula: C17H12Cl2F14N4O4
• Molecular Weight: 673.18 g/mol
• Exact Mass: 672.00
• IUPAC Name: 2,6-dichloro-1-N-(4,5-dihydro-1H-imidazol-2-yl)benzene-1,4-diamine;bis(2,2,3,3,4,4,4-heptafluorobutanoic acid)
• SMILES: Nc1cc(Cl)c(NC2=NCCN2)c(Cl)c1.O=C(O)C(F)(F)C(F)(F)C(F)(F)F.O=C(O)C(F)(F)C(F)(F)C(F)(F)F
• InChI: InChI=1S/C9H10Cl2N4.2C4HF7O2/c10-6-3-5(12)4-7(11)8(6)15-9-13-1-2-14-9;2*5-2(6,1(12)13)3(7,8)4(9,10)11/h3-4H,1-2,12H2,(H2,13,14,15);2*(H,12,13)
• InChIKey: NMAQUGFOLRZKJI-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 137.04 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.18
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-1-N-(4,5-dihydro-1H-imidazol-2-yl)benzene-1,4-diamine;bis(2,2,3,3,4,4,4-heptafluorobutanoic acid)?

The IUPAC name of 2,6-dichloro-1-N-(4,5-dihydro-1H-imidazol-2-yl)benzene-1,4-diamine;bis(2,2,3,3,4,4,4-heptafluorobutanoic acid) (CID 155256122) is 2,6-dichloro-1-N-(4,5-dihydro-1H-imidazol-2-yl)benzene-1,4-diamine;bis(2,2,3,3,4,4,4-heptafluorobutanoic acid).

What is the SMILES notation for 2,6-dichloro-1-N-(4,5-dihydro-1H-imidazol-2-yl)benzene-1,4-diamine;bis(2,2,3,3,4,4,4-heptafluorobutanoic acid)?

The canonical SMILES for 2,6-dichloro-1-N-(4,5-dihydro-1H-imidazol-2-yl)benzene-1,4-diamine;bis(2,2,3,3,4,4,4-heptafluorobutanoic acid) is Nc1cc(Cl)c(NC2=NCCN2)c(Cl)c1.O=C(O)C(F)(F)C(F)(F)C(F)(F)F.O=C(O)C(F)(F)C(F)(F)C(F)(F)F.

What is the InChIKey of 2,6-dichloro-1-N-(4,5-dihydro-1H-imidazol-2-yl)benzene-1,4-diamine;bis(2,2,3,3,4,4,4-heptafluorobutanoic acid)?

The InChIKey is NMAQUGFOLRZKJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10Cl2N4.2C4HF7O2/c10-6-3-5(12)4-7(11)8(6)15-9-13-1-2-14-9;2*5-2(6,1(12)13)3(7,8)4(9,10)11/h3-4H,1-2,12H2,(H2,13,14,15);2*(H,12,13).

What are the key properties of 2,6-dichloro-1-N-(4,5-dihydro-1H-imidazol-2-yl)benzene-1,4-diamine;bis(2,2,3,3,4,4,4-heptafluorobutanoic acid)?

2,6-dichloro-1-N-(4,5-dihydro-1H-imidazol-2-yl)benzene-1,4-diamine;bis(2,2,3,3,4,4,4-heptafluorobutanoic acid) has a molecular weight of 673.18 g/mol, XLogP of 5.75, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-dichloro-1-N-(4,5-dihydro-1H-imidazol-2-yl)benzene-1,4-diamine;bis(2,2,3,3,4,4,4-heptafluorobutanoic acid) is sourced from PubChem (CID 155256122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).