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

C54H48F6N4O4 — CID 123620470

IUPAC1-[2-[2-[2-[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]cyclopropyl]-3H-benzimidazol-5-yl]phenyl]ethanol;1-[2-[2-[2-[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]cyclopropyl]-3H-benzimidazol-5-yl]phenyl]ethanone
SMILESCC(=O)c1ccccc1-c1ccc2nc(C3CC3c3ccc(OC(C)C(F)(F)F)cc3)[nH]c2c1.CC(O)c1ccccc1-c1ccc2nc(C3CC3c3ccc(OC(C)C(F)(F)F)cc3)[nH]c2c1
InChIInChI=1S/C27H25F3N2O2.C27H23F3N2O2/c2*1-15(33)20-5-3-4-6-21(20)18-9-12-24-25(13-18)32-26(31-24)23-14-22(23)17-7-10-19(11-8-17)34-16(2)27(28,29)30/h3-13,15-16,22-23,33H,14H2,1-2H3,(H,31,32);3-13,16,22-23H,14H2,1-2H3,(H,31,32)
InChIKeyJCQYHIYNWYQHBT-UHFFFAOYSA-N
MW930.99 g/mol
LogP13.92
Rot. Bonds12

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

1-[2-[2-[2-[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]cyclopropyl]-3H-benzimidazol-5-yl]phenyl]ethanol;1-[2-[2-[2-[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]cyclopropyl]-3H-benzimidazol-5-yl]phenyl]ethanone (PubChem CID 123620470) has the molecular formula C54H48F6N4O4 and a molecular weight of 930.99 g/mol. Its IUPAC name is 1-[2-[2-[2-[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]cyclopropyl]-3H-benzimidazol-5-yl]phenyl]ethanol;1-[2-[2-[2-[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]cyclopropyl]-3H-benzimidazol-5-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[2-[2-[2-[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]cyclopropyl]-3H-benzimidazol-5-yl]phenyl]ethanol;1-[2-[2-[2-[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]cyclopropyl]-3H-benzimidazol-5-yl]phenyl]ethanone
PubChem CID123620470
Molecular FormulaC54H48F6N4O4
Molecular Weight930.99 g/mol
Exact Mass930.36
IUPAC Name1-[2-[2-[2-[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]cyclopropyl]-3H-benzimidazol-5-yl]phenyl]ethanol;1-[2-[2-[2-[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]cyclopropyl]-3H-benzimidazol-5-yl]phenyl]ethanone
SMILESCC(=O)c1ccccc1-c1ccc2nc(C3CC3c3ccc(OC(C)C(F)(F)F)cc3)[nH]c2c1.CC(O)c1ccccc1-c1ccc2nc(C3CC3c3ccc(OC(C)C(F)(F)F)cc3)[nH]c2c1
InChIInChI=1S/C27H25F3N2O2.C27H23F3N2O2/c2*1-15(33)20-5-3-4-6-21(20)18-9-12-24-25(13-18)32-26(31-24)23-14-22(23)17-7-10-19(11-8-17)34-16(2)27(28,29)30/h3-13,15-16,22-23,33H,14H2,1-2H3,(H,31,32);3-13,16,22-23H,14H2,1-2H3,(H,31,32)
InChIKeyJCQYHIYNWYQHBT-UHFFFAOYSA-N
XLogP13.92
TPSA113.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500930.99
LogP ≤ 513.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-[2-[2-[2-[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]cyclopropyl]-3H-benzimidazol-5-yl]phenyl]ethanol;1-[2-[2-[2-[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]cyclopropyl]-3H-benzimidazol-5-yl]phenyl]ethanone with MolForge

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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]cyclopropyl]-3H-benzimidazol-5-yl]phenyl]ethanol;1-[2-[2-[2-[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]cyclopropyl]-3H-benzimidazol-5-yl]phenyl]ethanone?
The IUPAC name of 1-[2-[2-[2-[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]cyclopropyl]-3H-benzimidazol-5-yl]phenyl]ethanol;1-[2-[2-[2-[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]cyclopropyl]-3H-benzimidazol-5-yl]phenyl]ethanone (CID 123620470) is 1-[2-[2-[2-[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]cyclopropyl]-3H-benzimidazol-5-yl]phenyl]ethanol;1-[2-[2-[2-[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]cyclopropyl]-3H-benzimidazol-5-yl]phenyl]ethanone.
What is the SMILES notation for 1-[2-[2-[2-[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]cyclopropyl]-3H-benzimidazol-5-yl]phenyl]ethanol;1-[2-[2-[2-[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]cyclopropyl]-3H-benzimidazol-5-yl]phenyl]ethanone?
The canonical SMILES for 1-[2-[2-[2-[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]cyclopropyl]-3H-benzimidazol-5-yl]phenyl]ethanol;1-[2-[2-[2-[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]cyclopropyl]-3H-benzimidazol-5-yl]phenyl]ethanone is CC(=O)c1ccccc1-c1ccc2nc(C3CC3c3ccc(OC(C)C(F)(F)F)cc3)[nH]c2c1.CC(O)c1ccccc1-c1ccc2nc(C3CC3c3ccc(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]cyclopropyl]-3H-benzimidazol-5-yl]phenyl]ethanol;1-[2-[2-[2-[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]cyclopropyl]-3H-benzimidazol-5-yl]phenyl]ethanone?
The InChIKey is JCQYHIYNWYQHBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N2O2.C27H23F3N2O2/c2*1-15(33)20-5-3-4-6-21(20)18-9-12-24-25(13-18)32-26(31-24)23-14-22(23)17-7-10-19(11-8-17)34-16(2)27(28,29)30/h3-13,15-16,22-23,33H,14H2,1-2H3,(H,31,32);3-13,16,22-23H,14H2,1-2H3,(H,31,32).
What are the key properties of 1-[2-[2-[2-[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]cyclopropyl]-3H-benzimidazol-5-yl]phenyl]ethanol;1-[2-[2-[2-[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]cyclopropyl]-3H-benzimidazol-5-yl]phenyl]ethanone?
1-[2-[2-[2-[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]cyclopropyl]-3H-benzimidazol-5-yl]phenyl]ethanol;1-[2-[2-[2-[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]cyclopropyl]-3H-benzimidazol-5-yl]phenyl]ethanone has a molecular weight of 930.99 g/mol, XLogP of 13.92, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[2-[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]cyclopropyl]-3H-benzimidazol-5-yl]phenyl]ethanol;1-[2-[2-[2-[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]cyclopropyl]-3H-benzimidazol-5-yl]phenyl]ethanone is sourced from PubChem (CID 123620470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).