2-(5,6-dichloro-1H-benzimidazol-2-yl)-1,1,1-trifluoro-5-phenylpent-4-yn-2-ol

C18H11Cl2F3N2O — CID 23729191

IUPAC2-(5,6-dichloro-1H-benzimidazol-2-yl)-1,1,1-trifluoro-5-phenylpent-4-yn-2-ol
SMILESOC(CC#Cc1ccccc1)(c1nc2cc(Cl)c(Cl)cc2[nH]1)C(F)(F)F
InChIInChI=1S/C18H11Cl2F3N2O/c19-12-9-14-15(10-13(12)20)25-16(24-14)17(26,18(21,22)23)8-4-7-11-5-2-1-3-6-11/h1-3,5-6,9-10,26H,8H2,(H,24,25)
InChIKeyKCTDYPZHYHVKLG-UHFFFAOYSA-N
MW399.20 g/mol
LogP5.06
Rot. Bonds2

About 2-(5,6-dichloro-1H-benzimidazol-2-yl)-1,1,1-trifluoro-5-phenylpent-4-yn-2-ol

2-(5,6-dichloro-1H-benzimidazol-2-yl)-1,1,1-trifluoro-5-phenylpent-4-yn-2-ol (PubChem CID 23729191) has the molecular formula C18H11Cl2F3N2O and a molecular weight of 399.20 g/mol. Its IUPAC name is 2-(5,6-dichloro-1H-benzimidazol-2-yl)-1,1,1-trifluoro-5-phenylpent-4-yn-2-ol.

Molecular Properties

Compound Name2-(5,6-dichloro-1H-benzimidazol-2-yl)-1,1,1-trifluoro-5-phenylpent-4-yn-2-ol
PubChem CID23729191
Molecular FormulaC18H11Cl2F3N2O
Molecular Weight399.20 g/mol
Exact Mass398.02
IUPAC Name2-(5,6-dichloro-1H-benzimidazol-2-yl)-1,1,1-trifluoro-5-phenylpent-4-yn-2-ol
SMILESOC(CC#Cc1ccccc1)(c1nc2cc(Cl)c(Cl)cc2[nH]1)C(F)(F)F
InChIInChI=1S/C18H11Cl2F3N2O/c19-12-9-14-15(10-13(12)20)25-16(24-14)17(26,18(21,22)23)8-4-7-11-5-2-1-3-6-11/h1-3,5-6,9-10,26H,8H2,(H,24,25)
InChIKeyKCTDYPZHYHVKLG-UHFFFAOYSA-N
XLogP5.06
TPSA48.91 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.20
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(5,6-dichloro-1H-benzimidazol-2-yl)-1,1,1-trifluoro-5-phenylpent-4-yn-2-ol?
The IUPAC name of 2-(5,6-dichloro-1H-benzimidazol-2-yl)-1,1,1-trifluoro-5-phenylpent-4-yn-2-ol (CID 23729191) is 2-(5,6-dichloro-1H-benzimidazol-2-yl)-1,1,1-trifluoro-5-phenylpent-4-yn-2-ol.
What is the SMILES notation for 2-(5,6-dichloro-1H-benzimidazol-2-yl)-1,1,1-trifluoro-5-phenylpent-4-yn-2-ol?
The canonical SMILES for 2-(5,6-dichloro-1H-benzimidazol-2-yl)-1,1,1-trifluoro-5-phenylpent-4-yn-2-ol is OC(CC#Cc1ccccc1)(c1nc2cc(Cl)c(Cl)cc2[nH]1)C(F)(F)F.
What is the InChIKey of 2-(5,6-dichloro-1H-benzimidazol-2-yl)-1,1,1-trifluoro-5-phenylpent-4-yn-2-ol?
The InChIKey is KCTDYPZHYHVKLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11Cl2F3N2O/c19-12-9-14-15(10-13(12)20)25-16(24-14)17(26,18(21,22)23)8-4-7-11-5-2-1-3-6-11/h1-3,5-6,9-10,26H,8H2,(H,24,25).
What are the key properties of 2-(5,6-dichloro-1H-benzimidazol-2-yl)-1,1,1-trifluoro-5-phenylpent-4-yn-2-ol?
2-(5,6-dichloro-1H-benzimidazol-2-yl)-1,1,1-trifluoro-5-phenylpent-4-yn-2-ol has a molecular weight of 399.20 g/mol, XLogP of 5.06, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,6-dichloro-1H-benzimidazol-2-yl)-1,1,1-trifluoro-5-phenylpent-4-yn-2-ol is sourced from PubChem (CID 23729191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).