2-phenyl-4-[6-(2,2,2-trifluoroethylsulfonyl)-1H-benzimidazol-2-yl]morpholine

C19H18F3N3O3S — CID 71453237

IUPAC2-phenyl-4-[6-(2,2,2-trifluoroethylsulfonyl)-1H-benzimidazol-2-yl]morpholine
SMILESO=S(=O)(CC(F)(F)F)c1ccc2nc(N3CCOC(c4ccccc4)C3)[nH]c2c1
InChIInChI=1S/C19H18F3N3O3S/c20-19(21,22)12-29(26,27)14-6-7-15-16(10-14)24-18(23-15)25-8-9-28-17(11-25)13-4-2-1-3-5-13/h1-7,10,17H,8-9,11-12H2,(H,23,24)
InChIKeyPHIHUSKNIVVTLO-UHFFFAOYSA-N
MW425.43 g/mol
LogP3.48
Rot. Bonds4

About 2-phenyl-4-[6-(2,2,2-trifluoroethylsulfonyl)-1H-benzimidazol-2-yl]morpholine

2-phenyl-4-[6-(2,2,2-trifluoroethylsulfonyl)-1H-benzimidazol-2-yl]morpholine (PubChem CID 71453237) has the molecular formula C19H18F3N3O3S and a molecular weight of 425.43 g/mol. Its IUPAC name is 2-phenyl-4-[6-(2,2,2-trifluoroethylsulfonyl)-1H-benzimidazol-2-yl]morpholine.

Molecular Properties

Compound Name2-phenyl-4-[6-(2,2,2-trifluoroethylsulfonyl)-1H-benzimidazol-2-yl]morpholine
PubChem CID71453237
Molecular FormulaC19H18F3N3O3S
Molecular Weight425.43 g/mol
Exact Mass425.10
IUPAC Name2-phenyl-4-[6-(2,2,2-trifluoroethylsulfonyl)-1H-benzimidazol-2-yl]morpholine
SMILESO=S(=O)(CC(F)(F)F)c1ccc2nc(N3CCOC(c4ccccc4)C3)[nH]c2c1
InChIInChI=1S/C19H18F3N3O3S/c20-19(21,22)12-29(26,27)14-6-7-15-16(10-14)24-18(23-15)25-8-9-28-17(11-25)13-4-2-1-3-5-13/h1-7,10,17H,8-9,11-12H2,(H,23,24)
InChIKeyPHIHUSKNIVVTLO-UHFFFAOYSA-N
XLogP3.48
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.43
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-4-[6-(2,2,2-trifluoroethylsulfonyl)-1H-benzimidazol-2-yl]morpholine?
The IUPAC name of 2-phenyl-4-[6-(2,2,2-trifluoroethylsulfonyl)-1H-benzimidazol-2-yl]morpholine (CID 71453237) is 2-phenyl-4-[6-(2,2,2-trifluoroethylsulfonyl)-1H-benzimidazol-2-yl]morpholine.
What is the SMILES notation for 2-phenyl-4-[6-(2,2,2-trifluoroethylsulfonyl)-1H-benzimidazol-2-yl]morpholine?
The canonical SMILES for 2-phenyl-4-[6-(2,2,2-trifluoroethylsulfonyl)-1H-benzimidazol-2-yl]morpholine is O=S(=O)(CC(F)(F)F)c1ccc2nc(N3CCOC(c4ccccc4)C3)[nH]c2c1.
What is the InChIKey of 2-phenyl-4-[6-(2,2,2-trifluoroethylsulfonyl)-1H-benzimidazol-2-yl]morpholine?
The InChIKey is PHIHUSKNIVVTLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N3O3S/c20-19(21,22)12-29(26,27)14-6-7-15-16(10-14)24-18(23-15)25-8-9-28-17(11-25)13-4-2-1-3-5-13/h1-7,10,17H,8-9,11-12H2,(H,23,24).
What are the key properties of 2-phenyl-4-[6-(2,2,2-trifluoroethylsulfonyl)-1H-benzimidazol-2-yl]morpholine?
2-phenyl-4-[6-(2,2,2-trifluoroethylsulfonyl)-1H-benzimidazol-2-yl]morpholine has a molecular weight of 425.43 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-4-[6-(2,2,2-trifluoroethylsulfonyl)-1H-benzimidazol-2-yl]morpholine is sourced from PubChem (CID 71453237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).