[[2-[(2,6-dichloro-3-methylphenyl)methyl]-3,7-dimethylbenzimidazol-5-yl]-difluoromethyl]phosphane;3-(2-hydroxyethyl)azetidine-1-carbaldehyde

C24H28Cl2F2N3O2P — CID 145206460

About [[2-[(2,6-dichloro-3-methylphenyl)methyl]-3,7-dimethylbenzimidazol-5-yl]-difluoromethyl]phosphane;3-(2-hydroxyethyl)azetidine-1-carbaldehyde

[[2-[(2,6-dichloro-3-methylphenyl)methyl]-3,7-dimethylbenzimidazol-5-yl]-difluoromethyl]phosphane;3-(2-hydroxyethyl)azetidine-1-carbaldehyde (PubChem CID 145206460) has the molecular formula C24H28Cl2F2N3O2P and a molecular weight of 530.38 g/mol. Its IUPAC name is [[2-[(2,6-dichloro-3-methylphenyl)methyl]-3,7-dimethylbenzimidazol-5-yl]-difluoromethyl]phosphane;3-(2-hydroxyethyl)azetidine-1-carbaldehyde.

Molecular Properties

• Compound Name: [[2-[(2,6-dichloro-3-methylphenyl)methyl]-3,7-dimethylbenzimidazol-5-yl]-difluoromethyl]phosphane;3-(2-hydroxyethyl)azetidine-1-carbaldehyde
• PubChem CID: 145206460
• Molecular Formula: C24H28Cl2F2N3O2P
• Molecular Weight: 530.38 g/mol
• Exact Mass: 529.13
• IUPAC Name: [[2-[(2,6-dichloro-3-methylphenyl)methyl]-3,7-dimethylbenzimidazol-5-yl]-difluoromethyl]phosphane;3-(2-hydroxyethyl)azetidine-1-carbaldehyde
• SMILES: Cc1ccc(Cl)c(Cc2nc3c(C)cc(C(F)(F)P)cc3n2C)c1Cl.O=CN1CC(CCO)C1
• InChI: InChI=1S/C18H17Cl2F2N2P.C6H11NO2/c1-9-4-5-13(19)12(16(9)20)8-15-23-17-10(2)6-11(18(21,22)25)7-14(17)24(15)3;8-2-1-6-3-7(4-6)5-9/h4-7H,8,25H2,1-3H3;5-6,8H,1-4H2
• InChIKey: SWYZKMBMNUZTAC-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 58.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.38
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[2-[(2,6-dichloro-3-methylphenyl)methyl]-3,7-dimethylbenzimidazol-5-yl]-difluoromethyl]phosphane;3-(2-hydroxyethyl)azetidine-1-carbaldehyde?

The IUPAC name of [[2-[(2,6-dichloro-3-methylphenyl)methyl]-3,7-dimethylbenzimidazol-5-yl]-difluoromethyl]phosphane;3-(2-hydroxyethyl)azetidine-1-carbaldehyde (CID 145206460) is [[2-[(2,6-dichloro-3-methylphenyl)methyl]-3,7-dimethylbenzimidazol-5-yl]-difluoromethyl]phosphane;3-(2-hydroxyethyl)azetidine-1-carbaldehyde.

What is the SMILES notation for [[2-[(2,6-dichloro-3-methylphenyl)methyl]-3,7-dimethylbenzimidazol-5-yl]-difluoromethyl]phosphane;3-(2-hydroxyethyl)azetidine-1-carbaldehyde?

The canonical SMILES for [[2-[(2,6-dichloro-3-methylphenyl)methyl]-3,7-dimethylbenzimidazol-5-yl]-difluoromethyl]phosphane;3-(2-hydroxyethyl)azetidine-1-carbaldehyde is Cc1ccc(Cl)c(Cc2nc3c(C)cc(C(F)(F)P)cc3n2C)c1Cl.O=CN1CC(CCO)C1.

What is the InChIKey of [[2-[(2,6-dichloro-3-methylphenyl)methyl]-3,7-dimethylbenzimidazol-5-yl]-difluoromethyl]phosphane;3-(2-hydroxyethyl)azetidine-1-carbaldehyde?

The InChIKey is SWYZKMBMNUZTAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2F2N2P.C6H11NO2/c1-9-4-5-13(19)12(16(9)20)8-15-23-17-10(2)6-11(18(21,22)25)7-14(17)24(15)3;8-2-1-6-3-7(4-6)5-9/h4-7H,8,25H2,1-3H3;5-6,8H,1-4H2.

What are the key properties of [[2-[(2,6-dichloro-3-methylphenyl)methyl]-3,7-dimethylbenzimidazol-5-yl]-difluoromethyl]phosphane;3-(2-hydroxyethyl)azetidine-1-carbaldehyde?

[[2-[(2,6-dichloro-3-methylphenyl)methyl]-3,7-dimethylbenzimidazol-5-yl]-difluoromethyl]phosphane;3-(2-hydroxyethyl)azetidine-1-carbaldehyde has a molecular weight of 530.38 g/mol, XLogP of 5.47, 6 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]-3,7-dimethylbenzimidazol-5-yl]-difluoromethyl]phosphane;3-(2-hydroxyethyl)azetidine-1-carbaldehyde is sourced from PubChem (CID 145206460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).