1-methyl-5-(trifluoromethyl)benzimidazole-2-carbaldehyde;hydrate

C10H9F3N2O2 — CID 135741274

IUPAC1-methyl-5-(trifluoromethyl)benzimidazole-2-carbaldehyde;hydrate
SMILESCn1c(C=O)nc2cc(C(F)(F)F)ccc21.O
InChIInChI=1S/C10H7F3N2O.H2O/c1-15-8-3-2-6(10(11,12)13)4-7(8)14-9(15)5-16;/h2-5H,1H3;1H2
InChIKeyOQANRHLIVBZTJB-UHFFFAOYSA-N
MW246.19 g/mol
LogP1.58
Rot. Bonds1

About 1-methyl-5-(trifluoromethyl)benzimidazole-2-carbaldehyde;hydrate

1-methyl-5-(trifluoromethyl)benzimidazole-2-carbaldehyde;hydrate (PubChem CID 135741274) has the molecular formula C10H9F3N2O2 and a molecular weight of 246.19 g/mol. Its IUPAC name is 1-methyl-5-(trifluoromethyl)benzimidazole-2-carbaldehyde;hydrate.

Molecular Properties

Compound Name1-methyl-5-(trifluoromethyl)benzimidazole-2-carbaldehyde;hydrate
PubChem CID135741274
Molecular FormulaC10H9F3N2O2
Molecular Weight246.19 g/mol
Exact Mass246.06
IUPAC Name1-methyl-5-(trifluoromethyl)benzimidazole-2-carbaldehyde;hydrate
SMILESCn1c(C=O)nc2cc(C(F)(F)F)ccc21.O
InChIInChI=1S/C10H7F3N2O.H2O/c1-15-8-3-2-6(10(11,12)13)4-7(8)14-9(15)5-16;/h2-5H,1H3;1H2
InChIKeyOQANRHLIVBZTJB-UHFFFAOYSA-N
XLogP1.58
TPSA66.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.19
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-(trifluoromethyl)benzimidazole-2-carbaldehyde;hydrate?
The IUPAC name of 1-methyl-5-(trifluoromethyl)benzimidazole-2-carbaldehyde;hydrate (CID 135741274) is 1-methyl-5-(trifluoromethyl)benzimidazole-2-carbaldehyde;hydrate.
What is the SMILES notation for 1-methyl-5-(trifluoromethyl)benzimidazole-2-carbaldehyde;hydrate?
The canonical SMILES for 1-methyl-5-(trifluoromethyl)benzimidazole-2-carbaldehyde;hydrate is Cn1c(C=O)nc2cc(C(F)(F)F)ccc21.O.
What is the InChIKey of 1-methyl-5-(trifluoromethyl)benzimidazole-2-carbaldehyde;hydrate?
The InChIKey is OQANRHLIVBZTJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F3N2O.H2O/c1-15-8-3-2-6(10(11,12)13)4-7(8)14-9(15)5-16;/h2-5H,1H3;1H2.
What are the key properties of 1-methyl-5-(trifluoromethyl)benzimidazole-2-carbaldehyde;hydrate?
1-methyl-5-(trifluoromethyl)benzimidazole-2-carbaldehyde;hydrate has a molecular weight of 246.19 g/mol, XLogP of 1.58, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-(trifluoromethyl)benzimidazole-2-carbaldehyde;hydrate is sourced from PubChem (CID 135741274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).