(1R)-1-N-[(1R)-1-(2-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]propyl]-2-N-methyl-1-phenylprop-2-ene-1,2-diamine

C26H26F4N2 — CID 70294157

About (1R)-1-N-[(1R)-1-(2-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]propyl]-2-N-methyl-1-phenylprop-2-ene-1,2-diamine

(1R)-1-N-[(1R)-1-(2-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]propyl]-2-N-methyl-1-phenylprop-2-ene-1,2-diamine (PubChem CID 70294157) has the molecular formula C26H26F4N2 and a molecular weight of 442.50 g/mol. Its IUPAC name is (1R)-1-N-[(1R)-1-(2-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]propyl]-2-N-methyl-1-phenylprop-2-ene-1,2-diamine.

Molecular Properties

• Compound Name: (1R)-1-N-[(1R)-1-(2-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]propyl]-2-N-methyl-1-phenylprop-2-ene-1,2-diamine
• PubChem CID: 70294157
• Molecular Formula: C26H26F4N2
• Molecular Weight: 442.50 g/mol
• Exact Mass: 442.20
• IUPAC Name: (1R)-1-N-[(1R)-1-(2-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]propyl]-2-N-methyl-1-phenylprop-2-ene-1,2-diamine
• SMILES: C=C(NC)[C@H](N[C@H](CCc1ccc(C(F)(F)F)cc1)c1ccccc1F)c1ccccc1
• InChI: InChI=1S/C26H26F4N2/c1-18(31-2)25(20-8-4-3-5-9-20)32-24(22-10-6-7-11-23(22)27)17-14-19-12-15-21(16-13-19)26(28,29)30/h3-13,15-16,24-25,31-32H,1,14,17H2,2H3/t24-,25+/m1/s1
• InChIKey: ZYRDDOKQFQIBSE-RPBOFIJWSA-N
• XLogP: 6.58
• TPSA: 24.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.50
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of (1R)-1-N-[(1R)-1-(2-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]propyl]-2-N-methyl-1-phenylprop-2-ene-1,2-diamine?

The IUPAC name of (1R)-1-N-[(1R)-1-(2-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]propyl]-2-N-methyl-1-phenylprop-2-ene-1,2-diamine (CID 70294157) is (1R)-1-N-[(1R)-1-(2-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]propyl]-2-N-methyl-1-phenylprop-2-ene-1,2-diamine.

What is the SMILES notation for (1R)-1-N-[(1R)-1-(2-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]propyl]-2-N-methyl-1-phenylprop-2-ene-1,2-diamine?

The canonical SMILES for (1R)-1-N-[(1R)-1-(2-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]propyl]-2-N-methyl-1-phenylprop-2-ene-1,2-diamine is C=C(NC)[C@H](N[C@H](CCc1ccc(C(F)(F)F)cc1)c1ccccc1F)c1ccccc1.

What is the InChIKey of (1R)-1-N-[(1R)-1-(2-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]propyl]-2-N-methyl-1-phenylprop-2-ene-1,2-diamine?

The InChIKey is ZYRDDOKQFQIBSE-RPBOFIJWSA-N. The full InChI is InChI=1S/C26H26F4N2/c1-18(31-2)25(20-8-4-3-5-9-20)32-24(22-10-6-7-11-23(22)27)17-14-19-12-15-21(16-13-19)26(28,29)30/h3-13,15-16,24-25,31-32H,1,14,17H2,2H3/t24-,25+/m1/s1.

What are the key properties of (1R)-1-N-[(1R)-1-(2-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]propyl]-2-N-methyl-1-phenylprop-2-ene-1,2-diamine?

(1R)-1-N-[(1R)-1-(2-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]propyl]-2-N-methyl-1-phenylprop-2-ene-1,2-diamine has a molecular weight of 442.50 g/mol, XLogP of 6.58, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-1-N-[(1R)-1-(2-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]propyl]-2-N-methyl-1-phenylprop-2-ene-1,2-diamine is sourced from PubChem (CID 70294157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).