4-(5-chloro-1,3-benzoxazol-2-yl)-1-N-(3,3,3-trifluoropropyl)benzene-1,2-diamine;5-chloro-2-[2-methyl-1-(3,3,3-trifluoropropyl)benzimidazol-5-yl]-1,3-benzoxazole

C34H26Cl2F6N6O2 — CID 157262573

About 4-(5-chloro-1,3-benzoxazol-2-yl)-1-N-(3,3,3-trifluoropropyl)benzene-1,2-diamine;5-chloro-2-[2-methyl-1-(3,3,3-trifluoropropyl)benzimidazol-5-yl]-1,3-benzoxazole

4-(5-chloro-1,3-benzoxazol-2-yl)-1-N-(3,3,3-trifluoropropyl)benzene-1,2-diamine;5-chloro-2-[2-methyl-1-(3,3,3-trifluoropropyl)benzimidazol-5-yl]-1,3-benzoxazole (PubChem CID 157262573) has the molecular formula C34H26Cl2F6N6O2 and a molecular weight of 735.52 g/mol. Its IUPAC name is 4-(5-chloro-1,3-benzoxazol-2-yl)-1-N-(3,3,3-trifluoropropyl)benzene-1,2-diamine;5-chloro-2-[2-methyl-1-(3,3,3-trifluoropropyl)benzimidazol-5-yl]-1,3-benzoxazole.

Molecular Properties

• Compound Name: 4-(5-chloro-1,3-benzoxazol-2-yl)-1-N-(3,3,3-trifluoropropyl)benzene-1,2-diamine;5-chloro-2-[2-methyl-1-(3,3,3-trifluoropropyl)benzimidazol-5-yl]-1,3-benzoxazole
• PubChem CID: 157262573
• Molecular Formula: C34H26Cl2F6N6O2
• Molecular Weight: 735.52 g/mol
• Exact Mass: 734.14
• IUPAC Name: 4-(5-chloro-1,3-benzoxazol-2-yl)-1-N-(3,3,3-trifluoropropyl)benzene-1,2-diamine;5-chloro-2-[2-methyl-1-(3,3,3-trifluoropropyl)benzimidazol-5-yl]-1,3-benzoxazole
• SMILES: Cc1nc2cc(-c3nc4cc(Cl)ccc4o3)ccc2n1CCC(F)(F)F.Nc1cc(-c2nc3cc(Cl)ccc3o2)ccc1NCCC(F)(F)F
• InChI: InChI=1S/C18H13ClF3N3O.C16H13ClF3N3O/c1-10-23-13-8-11(2-4-15(13)25(10)7-6-18(20,21)22)17-24-14-9-12(19)3-5-16(14)26-17;17-10-2-4-14-13(8-10)23-15(24-14)9-1-3-12(11(21)7-9)22-6-5-16(18,19)20/h2-5,8-9H,6-7H2,1H3;1-4,7-8,22H,5-6,21H2
• InChIKey: AXPZHMSVXSTYEL-UHFFFAOYSA-N
• XLogP: 10.85
• TPSA: 107.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	735.52
LogP ≤ 5	10.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-1,3-benzoxazol-2-yl)-1-N-(3,3,3-trifluoropropyl)benzene-1,2-diamine;5-chloro-2-[2-methyl-1-(3,3,3-trifluoropropyl)benzimidazol-5-yl]-1,3-benzoxazole?

The IUPAC name of 4-(5-chloro-1,3-benzoxazol-2-yl)-1-N-(3,3,3-trifluoropropyl)benzene-1,2-diamine;5-chloro-2-[2-methyl-1-(3,3,3-trifluoropropyl)benzimidazol-5-yl]-1,3-benzoxazole (CID 157262573) is 4-(5-chloro-1,3-benzoxazol-2-yl)-1-N-(3,3,3-trifluoropropyl)benzene-1,2-diamine;5-chloro-2-[2-methyl-1-(3,3,3-trifluoropropyl)benzimidazol-5-yl]-1,3-benzoxazole.

What is the SMILES notation for 4-(5-chloro-1,3-benzoxazol-2-yl)-1-N-(3,3,3-trifluoropropyl)benzene-1,2-diamine;5-chloro-2-[2-methyl-1-(3,3,3-trifluoropropyl)benzimidazol-5-yl]-1,3-benzoxazole?

The canonical SMILES for 4-(5-chloro-1,3-benzoxazol-2-yl)-1-N-(3,3,3-trifluoropropyl)benzene-1,2-diamine;5-chloro-2-[2-methyl-1-(3,3,3-trifluoropropyl)benzimidazol-5-yl]-1,3-benzoxazole is Cc1nc2cc(-c3nc4cc(Cl)ccc4o3)ccc2n1CCC(F)(F)F.Nc1cc(-c2nc3cc(Cl)ccc3o2)ccc1NCCC(F)(F)F.

What is the InChIKey of 4-(5-chloro-1,3-benzoxazol-2-yl)-1-N-(3,3,3-trifluoropropyl)benzene-1,2-diamine;5-chloro-2-[2-methyl-1-(3,3,3-trifluoropropyl)benzimidazol-5-yl]-1,3-benzoxazole?

The InChIKey is AXPZHMSVXSTYEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClF3N3O.C16H13ClF3N3O/c1-10-23-13-8-11(2-4-15(13)25(10)7-6-18(20,21)22)17-24-14-9-12(19)3-5-16(14)26-17;17-10-2-4-14-13(8-10)23-15(24-14)9-1-3-12(11(21)7-9)22-6-5-16(18,19)20/h2-5,8-9H,6-7H2,1H3;1-4,7-8,22H,5-6,21H2.

What are the key properties of 4-(5-chloro-1,3-benzoxazol-2-yl)-1-N-(3,3,3-trifluoropropyl)benzene-1,2-diamine;5-chloro-2-[2-methyl-1-(3,3,3-trifluoropropyl)benzimidazol-5-yl]-1,3-benzoxazole?

4-(5-chloro-1,3-benzoxazol-2-yl)-1-N-(3,3,3-trifluoropropyl)benzene-1,2-diamine;5-chloro-2-[2-methyl-1-(3,3,3-trifluoropropyl)benzimidazol-5-yl]-1,3-benzoxazole has a molecular weight of 735.52 g/mol, XLogP of 10.85, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(5-chloro-1,3-benzoxazol-2-yl)-1-N-(3,3,3-trifluoropropyl)benzene-1,2-diamine;5-chloro-2-[2-methyl-1-(3,3,3-trifluoropropyl)benzimidazol-5-yl]-1,3-benzoxazole is sourced from PubChem (CID 157262573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).