2-[(2,6-dichloro-3-methylphenyl)methyl]-1,4-dimethyl-6-(trifluoromethyl)benzimidazole;3-(2-hydroxyethyl)azetidine-1-carbaldehyde

C24H26Cl2F3N3O2 — CID 145203549

IUPAC2-[(2,6-dichloro-3-methylphenyl)methyl]-1,4-dimethyl-6-(trifluoromethyl)benzimidazole;3-(2-hydroxyethyl)azetidine-1-carbaldehyde
SMILESCc1ccc(Cl)c(Cc2nc3c(C)cc(C(F)(F)F)cc3n2C)c1Cl.O=CN1CC(CCO)C1
InChIInChI=1S/C18H15Cl2F3N2.C6H11NO2/c1-9-4-5-13(19)12(16(9)20)8-15-24-17-10(2)6-11(18(21,22)23)7-14(17)25(15)3;8-2-1-6-3-7(4-6)5-9/h4-7H,8H2,1-3H3;5-6,8H,1-4H2
InChIKeyPOORNVPNIQMLRC-UHFFFAOYSA-N
MW516.39 g/mol
LogP5.56
Rot. Bonds5

About 2-[(2,6-dichloro-3-methylphenyl)methyl]-1,4-dimethyl-6-(trifluoromethyl)benzimidazole;3-(2-hydroxyethyl)azetidine-1-carbaldehyde

2-[(2,6-dichloro-3-methylphenyl)methyl]-1,4-dimethyl-6-(trifluoromethyl)benzimidazole;3-(2-hydroxyethyl)azetidine-1-carbaldehyde (PubChem CID 145203549) has the molecular formula C24H26Cl2F3N3O2 and a molecular weight of 516.39 g/mol. Its IUPAC name is 2-[(2,6-dichloro-3-methylphenyl)methyl]-1,4-dimethyl-6-(trifluoromethyl)benzimidazole;3-(2-hydroxyethyl)azetidine-1-carbaldehyde.

Molecular Properties

Compound Name2-[(2,6-dichloro-3-methylphenyl)methyl]-1,4-dimethyl-6-(trifluoromethyl)benzimidazole;3-(2-hydroxyethyl)azetidine-1-carbaldehyde
PubChem CID145203549
Molecular FormulaC24H26Cl2F3N3O2
Molecular Weight516.39 g/mol
Exact Mass515.14
IUPAC Name2-[(2,6-dichloro-3-methylphenyl)methyl]-1,4-dimethyl-6-(trifluoromethyl)benzimidazole;3-(2-hydroxyethyl)azetidine-1-carbaldehyde
SMILESCc1ccc(Cl)c(Cc2nc3c(C)cc(C(F)(F)F)cc3n2C)c1Cl.O=CN1CC(CCO)C1
InChIInChI=1S/C18H15Cl2F3N2.C6H11NO2/c1-9-4-5-13(19)12(16(9)20)8-15-24-17-10(2)6-11(18(21,22)23)7-14(17)25(15)3;8-2-1-6-3-7(4-6)5-9/h4-7H,8H2,1-3H3;5-6,8H,1-4H2
InChIKeyPOORNVPNIQMLRC-UHFFFAOYSA-N
XLogP5.56
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.39
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-dichloro-3-methylphenyl)methyl]-1,4-dimethyl-6-(trifluoromethyl)benzimidazole;3-(2-hydroxyethyl)azetidine-1-carbaldehyde?
The IUPAC name of 2-[(2,6-dichloro-3-methylphenyl)methyl]-1,4-dimethyl-6-(trifluoromethyl)benzimidazole;3-(2-hydroxyethyl)azetidine-1-carbaldehyde (CID 145203549) is 2-[(2,6-dichloro-3-methylphenyl)methyl]-1,4-dimethyl-6-(trifluoromethyl)benzimidazole;3-(2-hydroxyethyl)azetidine-1-carbaldehyde.
What is the SMILES notation for 2-[(2,6-dichloro-3-methylphenyl)methyl]-1,4-dimethyl-6-(trifluoromethyl)benzimidazole;3-(2-hydroxyethyl)azetidine-1-carbaldehyde?
The canonical SMILES for 2-[(2,6-dichloro-3-methylphenyl)methyl]-1,4-dimethyl-6-(trifluoromethyl)benzimidazole;3-(2-hydroxyethyl)azetidine-1-carbaldehyde is Cc1ccc(Cl)c(Cc2nc3c(C)cc(C(F)(F)F)cc3n2C)c1Cl.O=CN1CC(CCO)C1.
What is the InChIKey of 2-[(2,6-dichloro-3-methylphenyl)methyl]-1,4-dimethyl-6-(trifluoromethyl)benzimidazole;3-(2-hydroxyethyl)azetidine-1-carbaldehyde?
The InChIKey is POORNVPNIQMLRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl2F3N2.C6H11NO2/c1-9-4-5-13(19)12(16(9)20)8-15-24-17-10(2)6-11(18(21,22)23)7-14(17)25(15)3;8-2-1-6-3-7(4-6)5-9/h4-7H,8H2,1-3H3;5-6,8H,1-4H2.
What are the key properties of 2-[(2,6-dichloro-3-methylphenyl)methyl]-1,4-dimethyl-6-(trifluoromethyl)benzimidazole;3-(2-hydroxyethyl)azetidine-1-carbaldehyde?
2-[(2,6-dichloro-3-methylphenyl)methyl]-1,4-dimethyl-6-(trifluoromethyl)benzimidazole;3-(2-hydroxyethyl)azetidine-1-carbaldehyde has a molecular weight of 516.39 g/mol, XLogP of 5.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-dichloro-3-methylphenyl)methyl]-1,4-dimethyl-6-(trifluoromethyl)benzimidazole;3-(2-hydroxyethyl)azetidine-1-carbaldehyde is sourced from PubChem (CID 145203549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).