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

C33H24Cl2F6N6O2 — CID 158191840

IUPAC4-(5-chloro-1,3-benzoxazol-2-yl)-1-N-(3,3,3-trifluoropropyl)benzene-1,2-diamine;5-chloro-2-[1-(3,3,3-trifluoropropyl)benzimidazol-5-yl]-1,3-benzoxazole
SMILESFC(F)(F)CCn1cnc2cc(-c3nc4cc(Cl)ccc4o3)ccc21.Nc1cc(-c2nc3cc(Cl)ccc3o2)ccc1NCCC(F)(F)F
InChIInChI=1S/C17H11ClF3N3O.C16H13ClF3N3O/c18-11-2-4-15-13(8-11)23-16(25-15)10-1-3-14-12(7-10)22-9-24(14)6-5-17(19,20)21;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/h1-4,7-9H,5-6H2;1-4,7-8,22H,5-6,21H2
InChIKeyFZVVNCASTQILPE-UHFFFAOYSA-N
MW721.49 g/mol
LogP10.55
Rot. Bonds7

About 4-(5-chloro-1,3-benzoxazol-2-yl)-1-N-(3,3,3-trifluoropropyl)benzene-1,2-diamine;5-chloro-2-[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-[1-(3,3,3-trifluoropropyl)benzimidazol-5-yl]-1,3-benzoxazole (PubChem CID 158191840) has the molecular formula C33H24Cl2F6N6O2 and a molecular weight of 721.49 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-[1-(3,3,3-trifluoropropyl)benzimidazol-5-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name4-(5-chloro-1,3-benzoxazol-2-yl)-1-N-(3,3,3-trifluoropropyl)benzene-1,2-diamine;5-chloro-2-[1-(3,3,3-trifluoropropyl)benzimidazol-5-yl]-1,3-benzoxazole
PubChem CID158191840
Molecular FormulaC33H24Cl2F6N6O2
Molecular Weight721.49 g/mol
Exact Mass720.12
IUPAC Name4-(5-chloro-1,3-benzoxazol-2-yl)-1-N-(3,3,3-trifluoropropyl)benzene-1,2-diamine;5-chloro-2-[1-(3,3,3-trifluoropropyl)benzimidazol-5-yl]-1,3-benzoxazole
SMILESFC(F)(F)CCn1cnc2cc(-c3nc4cc(Cl)ccc4o3)ccc21.Nc1cc(-c2nc3cc(Cl)ccc3o2)ccc1NCCC(F)(F)F
InChIInChI=1S/C17H11ClF3N3O.C16H13ClF3N3O/c18-11-2-4-15-13(8-11)23-16(25-15)10-1-3-14-12(7-10)22-9-24(14)6-5-17(19,20)21;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/h1-4,7-9H,5-6H2;1-4,7-8,22H,5-6,21H2
InChIKeyFZVVNCASTQILPE-UHFFFAOYSA-N
XLogP10.55
TPSA107.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.49
LogP ≤ 510.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Related Compounds

2-(1H-Benzoimidazol-5-yl)-benzooxazole
CID 831980
N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-chloro-5-(4H-1,2,4-triazol-4-yl)benzamide
CID 1017703
5-[5-(1H-benzimidazol-5-yl)-1,2,4-oxadiazol-3-yl]-2-phenyl-1,3-benzoxazole
CID 53141198
US20240051952, Example 36
CID 155083670
US20230271949, Example 399
CID 168678747
1-(5-Chloro-2-methoxyphenyl)-N-[(4-fluorophenyl)methyl]-1H-1,3-benzodiazole-5-carboxamide
CID 4288437
5-(Benzoxazol-2-yl)-1-(tetrahydropyran-4-yl)-2-trifluoromethylbenzimidazole
CID 49821456
5-(5-Chlorobenzoxazol-2-yl)-2-methyl-1-(3,3,3-trifluoropropyl)benzimidazole
CID 49821535
5-(5-Chlorobenzoxazol-2-yl)-1-(3,3,3-trifluoropropyl)benzimidazole
CID 67498260
5-(Benzoxazol-2-yl)-2-methyl-1-(3,3,3-trifluoropropyl)benzimidazole
CID 67498868
5-(Benzoxazol-2-yl)-2-methyl-1-(2-trifluoroacetylaminoethyl)benzimidazole
CID 86664951
2-[1-(3-Fluoropropyl)-2-methylbenzimidazol-5-yl]-1,3-benzoxazole
CID 90392185

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-[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-[1-(3,3,3-trifluoropropyl)benzimidazol-5-yl]-1,3-benzoxazole (CID 158191840) is 4-(5-chloro-1,3-benzoxazol-2-yl)-1-N-(3,3,3-trifluoropropyl)benzene-1,2-diamine;5-chloro-2-[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-[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-[1-(3,3,3-trifluoropropyl)benzimidazol-5-yl]-1,3-benzoxazole is FC(F)(F)CCn1cnc2cc(-c3nc4cc(Cl)ccc4o3)ccc21.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-[1-(3,3,3-trifluoropropyl)benzimidazol-5-yl]-1,3-benzoxazole?
The InChIKey is FZVVNCASTQILPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClF3N3O.C16H13ClF3N3O/c18-11-2-4-15-13(8-11)23-16(25-15)10-1-3-14-12(7-10)22-9-24(14)6-5-17(19,20)21;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/h1-4,7-9H,5-6H2;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-[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-[1-(3,3,3-trifluoropropyl)benzimidazol-5-yl]-1,3-benzoxazole has a molecular weight of 721.49 g/mol, XLogP of 10.55, 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-[1-(3,3,3-trifluoropropyl)benzimidazol-5-yl]-1,3-benzoxazole is sourced from PubChem (CID 158191840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).