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

C26H16F6N2O2 — CID 59008006

IUPAC1-[2-[2-[2-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]ethanone
SMILESCC(=O)c1ccccc1-c1ccc2nc(C#Cc3ccc(OC(C(F)(F)F)C(F)(F)F)cc3)[nH]c2c1
InChIInChI=1S/C26H16F6N2O2/c1-15(35)19-4-2-3-5-20(19)17-9-12-21-22(14-17)34-23(33-21)13-8-16-6-10-18(11-7-16)36-24(25(27,28)29)26(30,31)32/h2-7,9-12,14,24H,1H3,(H,33,34)
InChIKeyBTYXCNKUCTXIJO-UHFFFAOYSA-N
MW502.41 g/mol
LogP6.70
Rot. Bonds4

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

1-[2-[2-[2-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]ethanone (PubChem CID 59008006) has the molecular formula C26H16F6N2O2 and a molecular weight of 502.41 g/mol. Its IUPAC name is 1-[2-[2-[2-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[2-[2-[2-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]ethanone
PubChem CID59008006
Molecular FormulaC26H16F6N2O2
Molecular Weight502.41 g/mol
Exact Mass502.11
IUPAC Name1-[2-[2-[2-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]ethanone
SMILESCC(=O)c1ccccc1-c1ccc2nc(C#Cc3ccc(OC(C(F)(F)F)C(F)(F)F)cc3)[nH]c2c1
InChIInChI=1S/C26H16F6N2O2/c1-15(35)19-4-2-3-5-20(19)17-9-12-21-22(14-17)34-23(33-21)13-8-16-6-10-18(11-7-16)36-24(25(27,28)29)26(30,31)32/h2-7,9-12,14,24H,1H3,(H,33,34)
InChIKeyBTYXCNKUCTXIJO-UHFFFAOYSA-N
XLogP6.70
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.41
LogP ≤ 56.70
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-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]ethanone?
The IUPAC name of 1-[2-[2-[2-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]ethanone (CID 59008006) is 1-[2-[2-[2-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]ethanone.
What is the SMILES notation for 1-[2-[2-[2-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]ethanone?
The canonical SMILES for 1-[2-[2-[2-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]ethanone is CC(=O)c1ccccc1-c1ccc2nc(C#Cc3ccc(OC(C(F)(F)F)C(F)(F)F)cc3)[nH]c2c1.
What is the InChIKey of 1-[2-[2-[2-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]ethanone?
The InChIKey is BTYXCNKUCTXIJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16F6N2O2/c1-15(35)19-4-2-3-5-20(19)17-9-12-21-22(14-17)34-23(33-21)13-8-16-6-10-18(11-7-16)36-24(25(27,28)29)26(30,31)32/h2-7,9-12,14,24H,1H3,(H,33,34).
What are the key properties of 1-[2-[2-[2-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]ethanone?
1-[2-[2-[2-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]ethanone has a molecular weight of 502.41 g/mol, XLogP of 6.70, 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-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]ethanone is sourced from PubChem (CID 59008006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).