1-[2-[2-[2-[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]ethanone

C26H19F3N2O2 — CID 58381189

IUPAC1-[2-[2-[2-[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]ethanone
SMILESCC(=O)c1ccccc1-c1ccc2nc(C#Cc3ccc(OC(C)C(F)(F)F)cc3)[nH]c2c1
InChIInChI=1S/C26H19F3N2O2/c1-16(32)21-5-3-4-6-22(21)19-10-13-23-24(15-19)31-25(30-23)14-9-18-7-11-20(12-8-18)33-17(2)26(27,28)29/h3-8,10-13,15,17H,1-2H3,(H,30,31)
InChIKeyADGYIMALFJOIJN-UHFFFAOYSA-N
MW448.44 g/mol
LogP6.16
Rot. Bonds4

About 1-[2-[2-[2-[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]ethanone

1-[2-[2-[2-[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]ethanone (PubChem CID 58381189) has the molecular formula C26H19F3N2O2 and a molecular weight of 448.44 g/mol. Its IUPAC name is 1-[2-[2-[2-[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[2-[2-[2-[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]ethanone
PubChem CID58381189
Molecular FormulaC26H19F3N2O2
Molecular Weight448.44 g/mol
Exact Mass448.14
IUPAC Name1-[2-[2-[2-[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]ethanone
SMILESCC(=O)c1ccccc1-c1ccc2nc(C#Cc3ccc(OC(C)C(F)(F)F)cc3)[nH]c2c1
InChIInChI=1S/C26H19F3N2O2/c1-16(32)21-5-3-4-6-22(21)19-10-13-23-24(15-19)31-25(30-23)14-9-18-7-11-20(12-8-18)33-17(2)26(27,28)29/h3-8,10-13,15,17H,1-2H3,(H,30,31)
InChIKeyADGYIMALFJOIJN-UHFFFAOYSA-N
XLogP6.16
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.44
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 1-[2-[2-[2-[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]ethanone?
The IUPAC name of 1-[2-[2-[2-[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]ethanone (CID 58381189) is 1-[2-[2-[2-[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]ethanone.
What is the SMILES notation for 1-[2-[2-[2-[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]ethanone?
The canonical SMILES for 1-[2-[2-[2-[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]ethanone is CC(=O)c1ccccc1-c1ccc2nc(C#Cc3ccc(OC(C)C(F)(F)F)cc3)[nH]c2c1.
What is the InChIKey of 1-[2-[2-[2-[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]ethanone?
The InChIKey is ADGYIMALFJOIJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F3N2O2/c1-16(32)21-5-3-4-6-22(21)19-10-13-23-24(15-19)31-25(30-23)14-9-18-7-11-20(12-8-18)33-17(2)26(27,28)29/h3-8,10-13,15,17H,1-2H3,(H,30,31).
What are the key properties of 1-[2-[2-[2-[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]ethanone?
1-[2-[2-[2-[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]ethanone has a molecular weight of 448.44 g/mol, XLogP of 6.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[2-[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]ethanone is sourced from PubChem (CID 58381189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).