[4-[[(3,4-dichlorophenyl)methyl-[(2,4,6-trimethylphenyl)methyl]amino]methyl]cyclohexyl]methanamine;2,2-difluoropropanal;ethane

C30H44Cl2F2N2O — CID 142934334

About [4-[[(3,4-dichlorophenyl)methyl-[(2,4,6-trimethylphenyl)methyl]amino]methyl]cyclohexyl]methanamine;2,2-difluoropropanal;ethane

[4-[[(3,4-dichlorophenyl)methyl-[(2,4,6-trimethylphenyl)methyl]amino]methyl]cyclohexyl]methanamine;2,2-difluoropropanal;ethane (PubChem CID 142934334) has the molecular formula C30H44Cl2F2N2O and a molecular weight of 557.60 g/mol. Its IUPAC name is [4-[[(3,4-dichlorophenyl)methyl-[(2,4,6-trimethylphenyl)methyl]amino]methyl]cyclohexyl]methanamine;2,2-difluoropropanal;ethane.

Molecular Properties

• Compound Name: [4-[[(3,4-dichlorophenyl)methyl-[(2,4,6-trimethylphenyl)methyl]amino]methyl]cyclohexyl]methanamine;2,2-difluoropropanal;ethane
• PubChem CID: 142934334
• Molecular Formula: C30H44Cl2F2N2O
• Molecular Weight: 557.60 g/mol
• Exact Mass: 556.28
• IUPAC Name: [4-[[(3,4-dichlorophenyl)methyl-[(2,4,6-trimethylphenyl)methyl]amino]methyl]cyclohexyl]methanamine;2,2-difluoropropanal;ethane
• SMILES: CC.CC(F)(F)C=O.Cc1cc(C)c(CN(Cc2ccc(Cl)c(Cl)c2)CC2CCC(CN)CC2)c(C)c1
• InChI: InChI=1S/C25H34Cl2N2.C3H4F2O.C2H6/c1-17-10-18(2)23(19(3)11-17)16-29(14-21-6-4-20(13-28)5-7-21)15-22-8-9-24(26)25(27)12-22;1-3(4,5)2-6;1-2/h8-12,20-21H,4-7,13-16,28H2,1-3H3;2H,1H3;1-2H3
• InChIKey: UQEKEJUBAHWFEB-UHFFFAOYSA-N
• XLogP: 8.55
• TPSA: 46.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.60
LogP ≤ 5	8.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[(3,4-dichlorophenyl)methyl-[(2,4,6-trimethylphenyl)methyl]amino]methyl]cyclohexyl]methanamine;2,2-difluoropropanal;ethane?

The IUPAC name of [4-[[(3,4-dichlorophenyl)methyl-[(2,4,6-trimethylphenyl)methyl]amino]methyl]cyclohexyl]methanamine;2,2-difluoropropanal;ethane (CID 142934334) is [4-[[(3,4-dichlorophenyl)methyl-[(2,4,6-trimethylphenyl)methyl]amino]methyl]cyclohexyl]methanamine;2,2-difluoropropanal;ethane.

What is the SMILES notation for [4-[[(3,4-dichlorophenyl)methyl-[(2,4,6-trimethylphenyl)methyl]amino]methyl]cyclohexyl]methanamine;2,2-difluoropropanal;ethane?

The canonical SMILES for [4-[[(3,4-dichlorophenyl)methyl-[(2,4,6-trimethylphenyl)methyl]amino]methyl]cyclohexyl]methanamine;2,2-difluoropropanal;ethane is CC.CC(F)(F)C=O.Cc1cc(C)c(CN(Cc2ccc(Cl)c(Cl)c2)CC2CCC(CN)CC2)c(C)c1.

What is the InChIKey of [4-[[(3,4-dichlorophenyl)methyl-[(2,4,6-trimethylphenyl)methyl]amino]methyl]cyclohexyl]methanamine;2,2-difluoropropanal;ethane?

The InChIKey is UQEKEJUBAHWFEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34Cl2N2.C3H4F2O.C2H6/c1-17-10-18(2)23(19(3)11-17)16-29(14-21-6-4-20(13-28)5-7-21)15-22-8-9-24(26)25(27)12-22;1-3(4,5)2-6;1-2/h8-12,20-21H,4-7,13-16,28H2,1-3H3;2H,1H3;1-2H3.

What are the key properties of [4-[[(3,4-dichlorophenyl)methyl-[(2,4,6-trimethylphenyl)methyl]amino]methyl]cyclohexyl]methanamine;2,2-difluoropropanal;ethane?

[4-[[(3,4-dichlorophenyl)methyl-[(2,4,6-trimethylphenyl)methyl]amino]methyl]cyclohexyl]methanamine;2,2-difluoropropanal;ethane has a molecular weight of 557.60 g/mol, XLogP of 8.55, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(3,4-dichlorophenyl)methyl-[(2,4,6-trimethylphenyl)methyl]amino]methyl]cyclohexyl]methanamine;2,2-difluoropropanal;ethane is sourced from PubChem (CID 142934334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).