2-[2-[2-[2-[4-(trifluoromethyl)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol

C25H19F3N2O — CID 59008085

IUPAC2-[2-[2-[2-[4-(trifluoromethyl)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol
SMILESCC(C)(O)c1ccccc1-c1ccc2nc(C#Cc3ccc(C(F)(F)F)cc3)[nH]c2c1
InChIInChI=1S/C25H19F3N2O/c1-24(2,31)20-6-4-3-5-19(20)17-10-13-21-22(15-17)30-23(29-21)14-9-16-7-11-18(12-8-16)25(26,27)28/h3-8,10-13,15,31H,1-2H3,(H,29,30)
InChIKeySUKMTWBHAUNRSW-UHFFFAOYSA-N
MW420.43 g/mol
LogP5.88
Rot. Bonds2

About 2-[2-[2-[2-[4-(trifluoromethyl)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol

2-[2-[2-[2-[4-(trifluoromethyl)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol (PubChem CID 59008085) has the molecular formula C25H19F3N2O and a molecular weight of 420.43 g/mol. Its IUPAC name is 2-[2-[2-[2-[4-(trifluoromethyl)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol.

Molecular Properties

Compound Name2-[2-[2-[2-[4-(trifluoromethyl)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol
PubChem CID59008085
Molecular FormulaC25H19F3N2O
Molecular Weight420.43 g/mol
Exact Mass420.14
IUPAC Name2-[2-[2-[2-[4-(trifluoromethyl)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol
SMILESCC(C)(O)c1ccccc1-c1ccc2nc(C#Cc3ccc(C(F)(F)F)cc3)[nH]c2c1
InChIInChI=1S/C25H19F3N2O/c1-24(2,31)20-6-4-3-5-19(20)17-10-13-21-22(15-17)30-23(29-21)14-9-16-7-11-18(12-8-16)25(26,27)28/h3-8,10-13,15,31H,1-2H3,(H,29,30)
InChIKeySUKMTWBHAUNRSW-UHFFFAOYSA-N
XLogP5.88
TPSA48.91 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.43
LogP ≤ 55.88
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-[2-[2-[2-[4-(trifluoromethyl)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol?
The IUPAC name of 2-[2-[2-[2-[4-(trifluoromethyl)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol (CID 59008085) is 2-[2-[2-[2-[4-(trifluoromethyl)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol.
What is the SMILES notation for 2-[2-[2-[2-[4-(trifluoromethyl)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol?
The canonical SMILES for 2-[2-[2-[2-[4-(trifluoromethyl)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol is CC(C)(O)c1ccccc1-c1ccc2nc(C#Cc3ccc(C(F)(F)F)cc3)[nH]c2c1.
What is the InChIKey of 2-[2-[2-[2-[4-(trifluoromethyl)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol?
The InChIKey is SUKMTWBHAUNRSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F3N2O/c1-24(2,31)20-6-4-3-5-19(20)17-10-13-21-22(15-17)30-23(29-21)14-9-16-7-11-18(12-8-16)25(26,27)28/h3-8,10-13,15,31H,1-2H3,(H,29,30).
What are the key properties of 2-[2-[2-[2-[4-(trifluoromethyl)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol?
2-[2-[2-[2-[4-(trifluoromethyl)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol has a molecular weight of 420.43 g/mol, XLogP of 5.88, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-[4-(trifluoromethyl)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol is sourced from PubChem (CID 59008085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).