2-(4-fluorophenyl)-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-5-ol

C13H15FN2O — CID 115065734

IUPAC2-(4-fluorophenyl)-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-5-ol
SMILESOC1CCC2N=C(c3ccc(F)cc3)NC2C1
InChIInChI=1S/C13H15FN2O/c14-9-3-1-8(2-4-9)13-15-11-6-5-10(17)7-12(11)16-13/h1-4,10-12,17H,5-7H2,(H,15,16)
InChIKeyYHUVBIBEWLWNDB-UHFFFAOYSA-N
MW234.27 g/mol
LogP1.46
Rot. Bonds1

About 2-(4-fluorophenyl)-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-5-ol

2-(4-fluorophenyl)-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-5-ol (PubChem CID 115065734) has the molecular formula C13H15FN2O and a molecular weight of 234.27 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-5-ol.

Molecular Properties

Compound Name2-(4-fluorophenyl)-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-5-ol
PubChem CID115065734
Molecular FormulaC13H15FN2O
Molecular Weight234.27 g/mol
Exact Mass234.12
IUPAC Name2-(4-fluorophenyl)-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-5-ol
SMILESOC1CCC2N=C(c3ccc(F)cc3)NC2C1
InChIInChI=1S/C13H15FN2O/c14-9-3-1-8(2-4-9)13-15-11-6-5-10(17)7-12(11)16-13/h1-4,10-12,17H,5-7H2,(H,15,16)
InChIKeyYHUVBIBEWLWNDB-UHFFFAOYSA-N
XLogP1.46
TPSA44.62 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.27
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-5-ol?
The IUPAC name of 2-(4-fluorophenyl)-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-5-ol (CID 115065734) is 2-(4-fluorophenyl)-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-5-ol.
What is the SMILES notation for 2-(4-fluorophenyl)-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-5-ol?
The canonical SMILES for 2-(4-fluorophenyl)-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-5-ol is OC1CCC2N=C(c3ccc(F)cc3)NC2C1.
What is the InChIKey of 2-(4-fluorophenyl)-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-5-ol?
The InChIKey is YHUVBIBEWLWNDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O/c14-9-3-1-8(2-4-9)13-15-11-6-5-10(17)7-12(11)16-13/h1-4,10-12,17H,5-7H2,(H,15,16).
What are the key properties of 2-(4-fluorophenyl)-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-5-ol?
2-(4-fluorophenyl)-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-5-ol has a molecular weight of 234.27 g/mol, XLogP of 1.46, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-5-ol is sourced from PubChem (CID 115065734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).