2-[2-[2-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol

C25H21F5N2O2 — CID 88910277

IUPAC2-[2-[2-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol
SMILESCC(C)(O)c1ccccc1-c1ccc2nc(-c3ccc(OCC(F)(F)C(F)(F)F)cc3)[nH]c2c1
InChIInChI=1S/C25H21F5N2O2/c1-23(2,33)19-6-4-3-5-18(19)16-9-12-20-21(13-16)32-22(31-20)15-7-10-17(11-8-15)34-14-24(26,27)25(28,29)30/h3-13,33H,14H2,1-2H3,(H,31,32)
InChIKeyMFADJNVSWORSBM-UHFFFAOYSA-N
MW476.45 g/mol
LogP6.70
Rot. Bonds6

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

2-[2-[2-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol (PubChem CID 88910277) has the molecular formula C25H21F5N2O2 and a molecular weight of 476.45 g/mol. Its IUPAC name is 2-[2-[2-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol.

Molecular Properties

Compound Name2-[2-[2-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol
PubChem CID88910277
Molecular FormulaC25H21F5N2O2
Molecular Weight476.45 g/mol
Exact Mass476.15
IUPAC Name2-[2-[2-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol
SMILESCC(C)(O)c1ccccc1-c1ccc2nc(-c3ccc(OCC(F)(F)C(F)(F)F)cc3)[nH]c2c1
InChIInChI=1S/C25H21F5N2O2/c1-23(2,33)19-6-4-3-5-18(19)16-9-12-20-21(13-16)32-22(31-20)15-7-10-17(11-8-15)34-14-24(26,27)25(28,29)30/h3-13,33H,14H2,1-2H3,(H,31,32)
InChIKeyMFADJNVSWORSBM-UHFFFAOYSA-N
XLogP6.70
TPSA58.14 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.45
LogP ≤ 56.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol?
The IUPAC name of 2-[2-[2-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol (CID 88910277) is 2-[2-[2-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol.
What is the SMILES notation for 2-[2-[2-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol?
The canonical SMILES for 2-[2-[2-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol is CC(C)(O)c1ccccc1-c1ccc2nc(-c3ccc(OCC(F)(F)C(F)(F)F)cc3)[nH]c2c1.
What is the InChIKey of 2-[2-[2-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol?
The InChIKey is MFADJNVSWORSBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F5N2O2/c1-23(2,33)19-6-4-3-5-18(19)16-9-12-20-21(13-16)32-22(31-20)15-7-10-17(11-8-15)34-14-24(26,27)25(28,29)30/h3-13,33H,14H2,1-2H3,(H,31,32).
What are the key properties of 2-[2-[2-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol?
2-[2-[2-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol has a molecular weight of 476.45 g/mol, XLogP of 6.70, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol is sourced from PubChem (CID 88910277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).