2-N-[[2-(4-tert-butylphenyl)sulfanylphenyl]methyl]-1-N,1-N-dimethylpropane-1,2-diamine;bis(2,2,2-trifluoroacetic acid)

C26H34F6N2O4S — CID 158564382

About 2-N-[[2-(4-tert-butylphenyl)sulfanylphenyl]methyl]-1-N,1-N-dimethylpropane-1,2-diamine;bis(2,2,2-trifluoroacetic acid)

2-N-[[2-(4-tert-butylphenyl)sulfanylphenyl]methyl]-1-N,1-N-dimethylpropane-1,2-diamine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 158564382) has the molecular formula C26H34F6N2O4S and a molecular weight of 584.62 g/mol. Its IUPAC name is 2-N-[[2-(4-tert-butylphenyl)sulfanylphenyl]methyl]-1-N,1-N-dimethylpropane-1,2-diamine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 2-N-[[2-(4-tert-butylphenyl)sulfanylphenyl]methyl]-1-N,1-N-dimethylpropane-1,2-diamine;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 158564382
• Molecular Formula: C26H34F6N2O4S
• Molecular Weight: 584.62 g/mol
• Exact Mass: 584.21
• IUPAC Name: 2-N-[[2-(4-tert-butylphenyl)sulfanylphenyl]methyl]-1-N,1-N-dimethylpropane-1,2-diamine;bis(2,2,2-trifluoroacetic acid)
• SMILES: CC(CN(C)C)NCc1ccccc1Sc1ccc(C(C)(C)C)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C22H32N2S.2C2HF3O2/c1-17(16-24(5)6)23-15-18-9-7-8-10-21(18)25-20-13-11-19(12-14-20)22(2,3)4;2*3-2(4,5)1(6)7/h7-14,17,23H,15-16H2,1-6H3;2*(H,6,7)
• InChIKey: YUCPYPFPGPDATJ-UHFFFAOYSA-N
• XLogP: 6.44
• TPSA: 89.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.62
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-N-[[2-(4-tert-butylphenyl)sulfanylphenyl]methyl]-1-N,1-N-dimethylpropane-1,2-diamine;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 2-N-[[2-(4-tert-butylphenyl)sulfanylphenyl]methyl]-1-N,1-N-dimethylpropane-1,2-diamine;bis(2,2,2-trifluoroacetic acid) (CID 158564382) is 2-N-[[2-(4-tert-butylphenyl)sulfanylphenyl]methyl]-1-N,1-N-dimethylpropane-1,2-diamine;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 2-N-[[2-(4-tert-butylphenyl)sulfanylphenyl]methyl]-1-N,1-N-dimethylpropane-1,2-diamine;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 2-N-[[2-(4-tert-butylphenyl)sulfanylphenyl]methyl]-1-N,1-N-dimethylpropane-1,2-diamine;bis(2,2,2-trifluoroacetic acid) is CC(CN(C)C)NCc1ccccc1Sc1ccc(C(C)(C)C)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 2-N-[[2-(4-tert-butylphenyl)sulfanylphenyl]methyl]-1-N,1-N-dimethylpropane-1,2-diamine;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is YUCPYPFPGPDATJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2S.2C2HF3O2/c1-17(16-24(5)6)23-15-18-9-7-8-10-21(18)25-20-13-11-19(12-14-20)22(2,3)4;2*3-2(4,5)1(6)7/h7-14,17,23H,15-16H2,1-6H3;2*(H,6,7).

What are the key properties of 2-N-[[2-(4-tert-butylphenyl)sulfanylphenyl]methyl]-1-N,1-N-dimethylpropane-1,2-diamine;bis(2,2,2-trifluoroacetic acid)?

2-N-[[2-(4-tert-butylphenyl)sulfanylphenyl]methyl]-1-N,1-N-dimethylpropane-1,2-diamine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 584.62 g/mol, XLogP of 6.44, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[[2-(4-tert-butylphenyl)sulfanylphenyl]methyl]-1-N,1-N-dimethylpropane-1,2-diamine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 158564382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).