[6-nitro-2-(trifluoromethyl)-1H-benzimidazol-4-yl]methanol

C9H6F3N3O3 — CID 121232279

IUPAC[6-nitro-2-(trifluoromethyl)-1H-benzimidazol-4-yl]methanol
SMILESO=[N+]([O-])c1cc(CO)c2nc(C(F)(F)F)[nH]c2c1
InChIInChI=1S/C9H6F3N3O3/c10-9(11,12)8-13-6-2-5(15(17)18)1-4(3-16)7(6)14-8/h1-2,16H,3H2,(H,13,14)
InChIKeyFWJOIFQAOOZYDW-UHFFFAOYSA-N
MW261.16 g/mol
LogP1.98
Rot. Bonds2

About [6-nitro-2-(trifluoromethyl)-1H-benzimidazol-4-yl]methanol

[6-nitro-2-(trifluoromethyl)-1H-benzimidazol-4-yl]methanol (PubChem CID 121232279) has the molecular formula C9H6F3N3O3 and a molecular weight of 261.16 g/mol. Its IUPAC name is [6-nitro-2-(trifluoromethyl)-1H-benzimidazol-4-yl]methanol.

Molecular Properties

Compound Name[6-nitro-2-(trifluoromethyl)-1H-benzimidazol-4-yl]methanol
PubChem CID121232279
Molecular FormulaC9H6F3N3O3
Molecular Weight261.16 g/mol
Exact Mass261.04
IUPAC Name[6-nitro-2-(trifluoromethyl)-1H-benzimidazol-4-yl]methanol
SMILESO=[N+]([O-])c1cc(CO)c2nc(C(F)(F)F)[nH]c2c1
InChIInChI=1S/C9H6F3N3O3/c10-9(11,12)8-13-6-2-5(15(17)18)1-4(3-16)7(6)14-8/h1-2,16H,3H2,(H,13,14)
InChIKeyFWJOIFQAOOZYDW-UHFFFAOYSA-N
XLogP1.98
TPSA92.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.16
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [6-nitro-2-(trifluoromethyl)-1H-benzimidazol-4-yl]methanol?
The IUPAC name of [6-nitro-2-(trifluoromethyl)-1H-benzimidazol-4-yl]methanol (CID 121232279) is [6-nitro-2-(trifluoromethyl)-1H-benzimidazol-4-yl]methanol.
What is the SMILES notation for [6-nitro-2-(trifluoromethyl)-1H-benzimidazol-4-yl]methanol?
The canonical SMILES for [6-nitro-2-(trifluoromethyl)-1H-benzimidazol-4-yl]methanol is O=[N+]([O-])c1cc(CO)c2nc(C(F)(F)F)[nH]c2c1.
What is the InChIKey of [6-nitro-2-(trifluoromethyl)-1H-benzimidazol-4-yl]methanol?
The InChIKey is FWJOIFQAOOZYDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3N3O3/c10-9(11,12)8-13-6-2-5(15(17)18)1-4(3-16)7(6)14-8/h1-2,16H,3H2,(H,13,14).
What are the key properties of [6-nitro-2-(trifluoromethyl)-1H-benzimidazol-4-yl]methanol?
[6-nitro-2-(trifluoromethyl)-1H-benzimidazol-4-yl]methanol has a molecular weight of 261.16 g/mol, XLogP of 1.98, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-nitro-2-(trifluoromethyl)-1H-benzimidazol-4-yl]methanol is sourced from PubChem (CID 121232279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).