4-[[5,6-dichloro-2-(1,1,2-trifluoroethyl)benzimidazol-1-yl]methyl]benzaldehyde

C17H11Cl2F3N2O — CID 87219339

IUPAC4-[[5,6-dichloro-2-(1,1,2-trifluoroethyl)benzimidazol-1-yl]methyl]benzaldehyde
SMILESO=Cc1ccc(Cn2c(C(F)(F)CF)nc3cc(Cl)c(Cl)cc32)cc1
InChIInChI=1S/C17H11Cl2F3N2O/c18-12-5-14-15(6-13(12)19)24(16(23-14)17(21,22)9-20)7-10-1-3-11(8-25)4-2-10/h1-6,8H,7,9H2
InChIKeyWQPFFLSKJOJFJI-UHFFFAOYSA-N
MW387.19 g/mol
LogP5.27
Rot. Bonds5

About 4-[[5,6-dichloro-2-(1,1,2-trifluoroethyl)benzimidazol-1-yl]methyl]benzaldehyde

4-[[5,6-dichloro-2-(1,1,2-trifluoroethyl)benzimidazol-1-yl]methyl]benzaldehyde (PubChem CID 87219339) has the molecular formula C17H11Cl2F3N2O and a molecular weight of 387.19 g/mol. Its IUPAC name is 4-[[5,6-dichloro-2-(1,1,2-trifluoroethyl)benzimidazol-1-yl]methyl]benzaldehyde.

Molecular Properties

Compound Name4-[[5,6-dichloro-2-(1,1,2-trifluoroethyl)benzimidazol-1-yl]methyl]benzaldehyde
PubChem CID87219339
Molecular FormulaC17H11Cl2F3N2O
Molecular Weight387.19 g/mol
Exact Mass386.02
IUPAC Name4-[[5,6-dichloro-2-(1,1,2-trifluoroethyl)benzimidazol-1-yl]methyl]benzaldehyde
SMILESO=Cc1ccc(Cn2c(C(F)(F)CF)nc3cc(Cl)c(Cl)cc32)cc1
InChIInChI=1S/C17H11Cl2F3N2O/c18-12-5-14-15(6-13(12)19)24(16(23-14)17(21,22)9-20)7-10-1-3-11(8-25)4-2-10/h1-6,8H,7,9H2
InChIKeyWQPFFLSKJOJFJI-UHFFFAOYSA-N
XLogP5.27
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.19
LogP ≤ 55.27
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 4-[[5,6-dichloro-2-(1,1,2-trifluoroethyl)benzimidazol-1-yl]methyl]benzaldehyde?
The IUPAC name of 4-[[5,6-dichloro-2-(1,1,2-trifluoroethyl)benzimidazol-1-yl]methyl]benzaldehyde (CID 87219339) is 4-[[5,6-dichloro-2-(1,1,2-trifluoroethyl)benzimidazol-1-yl]methyl]benzaldehyde.
What is the SMILES notation for 4-[[5,6-dichloro-2-(1,1,2-trifluoroethyl)benzimidazol-1-yl]methyl]benzaldehyde?
The canonical SMILES for 4-[[5,6-dichloro-2-(1,1,2-trifluoroethyl)benzimidazol-1-yl]methyl]benzaldehyde is O=Cc1ccc(Cn2c(C(F)(F)CF)nc3cc(Cl)c(Cl)cc32)cc1.
What is the InChIKey of 4-[[5,6-dichloro-2-(1,1,2-trifluoroethyl)benzimidazol-1-yl]methyl]benzaldehyde?
The InChIKey is WQPFFLSKJOJFJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11Cl2F3N2O/c18-12-5-14-15(6-13(12)19)24(16(23-14)17(21,22)9-20)7-10-1-3-11(8-25)4-2-10/h1-6,8H,7,9H2.
What are the key properties of 4-[[5,6-dichloro-2-(1,1,2-trifluoroethyl)benzimidazol-1-yl]methyl]benzaldehyde?
4-[[5,6-dichloro-2-(1,1,2-trifluoroethyl)benzimidazol-1-yl]methyl]benzaldehyde has a molecular weight of 387.19 g/mol, XLogP of 5.27, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5,6-dichloro-2-(1,1,2-trifluoroethyl)benzimidazol-1-yl]methyl]benzaldehyde is sourced from PubChem (CID 87219339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).