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

C27H20F6N2O2 — CID 59007981

IUPAC1-[2-[2-[2-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)phenyl]cyclopropyl]-3H-benzimidazol-5-yl]phenyl]ethanone
SMILESCC(=O)c1ccccc1-c1ccc2nc(C3CC3c3ccc(OC(C(F)(F)F)C(F)(F)F)cc3)[nH]c2c1
InChIInChI=1S/C27H20F6N2O2/c1-14(36)18-4-2-3-5-19(18)16-8-11-22-23(12-16)35-24(34-22)21-13-20(21)15-6-9-17(10-7-15)37-25(26(28,29)30)27(31,32)33/h2-12,20-21,25H,13H2,1H3,(H,34,35)
InChIKeyALLXAMPIVHAYCP-UHFFFAOYSA-N
MW518.46 g/mol
LogP7.58
Rot. Bonds6

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

1-[2-[2-[2-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)phenyl]cyclopropyl]-3H-benzimidazol-5-yl]phenyl]ethanone (PubChem CID 59007981) has the molecular formula C27H20F6N2O2 and a molecular weight of 518.46 g/mol. Its IUPAC name is 1-[2-[2-[2-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)phenyl]cyclopropyl]-3H-benzimidazol-5-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[2-[2-[2-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)phenyl]cyclopropyl]-3H-benzimidazol-5-yl]phenyl]ethanone
PubChem CID59007981
Molecular FormulaC27H20F6N2O2
Molecular Weight518.46 g/mol
Exact Mass518.14
IUPAC Name1-[2-[2-[2-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)phenyl]cyclopropyl]-3H-benzimidazol-5-yl]phenyl]ethanone
SMILESCC(=O)c1ccccc1-c1ccc2nc(C3CC3c3ccc(OC(C(F)(F)F)C(F)(F)F)cc3)[nH]c2c1
InChIInChI=1S/C27H20F6N2O2/c1-14(36)18-4-2-3-5-19(18)16-8-11-22-23(12-16)35-24(34-22)21-13-20(21)15-6-9-17(10-7-15)37-25(26(28,29)30)27(31,32)33/h2-12,20-21,25H,13H2,1H3,(H,34,35)
InChIKeyALLXAMPIVHAYCP-UHFFFAOYSA-N
XLogP7.58
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.46
LogP ≤ 57.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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]cyclopropyl]-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]cyclopropyl]-3H-benzimidazol-5-yl]phenyl]ethanone (CID 59007981) is 1-[2-[2-[2-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)phenyl]cyclopropyl]-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]cyclopropyl]-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]cyclopropyl]-3H-benzimidazol-5-yl]phenyl]ethanone is CC(=O)c1ccccc1-c1ccc2nc(C3CC3c3ccc(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]cyclopropyl]-3H-benzimidazol-5-yl]phenyl]ethanone?
The InChIKey is ALLXAMPIVHAYCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F6N2O2/c1-14(36)18-4-2-3-5-19(18)16-8-11-22-23(12-16)35-24(34-22)21-13-20(21)15-6-9-17(10-7-15)37-25(26(28,29)30)27(31,32)33/h2-12,20-21,25H,13H2,1H3,(H,34,35).
What are the key properties of 1-[2-[2-[2-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)phenyl]cyclopropyl]-3H-benzimidazol-5-yl]phenyl]ethanone?
1-[2-[2-[2-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)phenyl]cyclopropyl]-3H-benzimidazol-5-yl]phenyl]ethanone has a molecular weight of 518.46 g/mol, XLogP of 7.58, 6 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]cyclopropyl]-3H-benzimidazol-5-yl]phenyl]ethanone is sourced from PubChem (CID 59007981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).