2-[[4-[5-[(2Z)-1-imino-4-(trifluoromethyl)penta-2,4-dien-2-yl]-2-methylphenyl]-2-methylphenyl]methyl]-N'-propylpropane-1,3-diamine

C27H34F3N3 — CID 166656266

IUPAC2-[[4-[5-[(2Z)-1-imino-4-(trifluoromethyl)penta-2,4-dien-2-yl]-2-methylphenyl]-2-methylphenyl]methyl]-N'-propylpropane-1,3-diamine
SMILES[H]/N=C/C(=C\C(=C)C(F)(F)F)c1ccc(C)c(-c2ccc(CC(CN)CNCCC)c(C)c2)c1
InChIInChI=1S/C27H34F3N3/c1-5-10-33-17-21(15-31)13-22-8-9-24(11-19(22)3)26-14-23(7-6-18(26)2)25(16-32)12-20(4)27(28,29)30/h6-9,11-12,14,16,21,32-33H,4-5,10,13,15,17,31H2,1-3H3/b25-12+,32-16+
InChIKeyWZFFOMQXLRWBPM-SZSWRIBOSA-N
MW457.58 g/mol
LogP6.24
Rot. Bonds11

About 2-[[4-[5-[(2Z)-1-imino-4-(trifluoromethyl)penta-2,4-dien-2-yl]-2-methylphenyl]-2-methylphenyl]methyl]-N'-propylpropane-1,3-diamine

2-[[4-[5-[(2Z)-1-imino-4-(trifluoromethyl)penta-2,4-dien-2-yl]-2-methylphenyl]-2-methylphenyl]methyl]-N'-propylpropane-1,3-diamine (PubChem CID 166656266) has the molecular formula C27H34F3N3 and a molecular weight of 457.58 g/mol. Its IUPAC name is 2-[[4-[5-[(2Z)-1-imino-4-(trifluoromethyl)penta-2,4-dien-2-yl]-2-methylphenyl]-2-methylphenyl]methyl]-N'-propylpropane-1,3-diamine.

Molecular Properties

Compound Name2-[[4-[5-[(2Z)-1-imino-4-(trifluoromethyl)penta-2,4-dien-2-yl]-2-methylphenyl]-2-methylphenyl]methyl]-N'-propylpropane-1,3-diamine
PubChem CID166656266
Molecular FormulaC27H34F3N3
Molecular Weight457.58 g/mol
Exact Mass457.27
IUPAC Name2-[[4-[5-[(2Z)-1-imino-4-(trifluoromethyl)penta-2,4-dien-2-yl]-2-methylphenyl]-2-methylphenyl]methyl]-N'-propylpropane-1,3-diamine
SMILES[H]/N=C/C(=C\C(=C)C(F)(F)F)c1ccc(C)c(-c2ccc(CC(CN)CNCCC)c(C)c2)c1
InChIInChI=1S/C27H34F3N3/c1-5-10-33-17-21(15-31)13-22-8-9-24(11-19(22)3)26-14-23(7-6-18(26)2)25(16-32)12-20(4)27(28,29)30/h6-9,11-12,14,16,21,32-33H,4-5,10,13,15,17,31H2,1-3H3/b25-12+,32-16+
InChIKeyWZFFOMQXLRWBPM-SZSWRIBOSA-N
XLogP6.24
TPSA61.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.58
LogP ≤ 56.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[5-[(2Z)-1-imino-4-(trifluoromethyl)penta-2,4-dien-2-yl]-2-methylphenyl]-2-methylphenyl]methyl]-N'-propylpropane-1,3-diamine?
The IUPAC name of 2-[[4-[5-[(2Z)-1-imino-4-(trifluoromethyl)penta-2,4-dien-2-yl]-2-methylphenyl]-2-methylphenyl]methyl]-N'-propylpropane-1,3-diamine (CID 166656266) is 2-[[4-[5-[(2Z)-1-imino-4-(trifluoromethyl)penta-2,4-dien-2-yl]-2-methylphenyl]-2-methylphenyl]methyl]-N'-propylpropane-1,3-diamine.
What is the SMILES notation for 2-[[4-[5-[(2Z)-1-imino-4-(trifluoromethyl)penta-2,4-dien-2-yl]-2-methylphenyl]-2-methylphenyl]methyl]-N'-propylpropane-1,3-diamine?
The canonical SMILES for 2-[[4-[5-[(2Z)-1-imino-4-(trifluoromethyl)penta-2,4-dien-2-yl]-2-methylphenyl]-2-methylphenyl]methyl]-N'-propylpropane-1,3-diamine is [H]/N=C/C(=C\C(=C)C(F)(F)F)c1ccc(C)c(-c2ccc(CC(CN)CNCCC)c(C)c2)c1.
What is the InChIKey of 2-[[4-[5-[(2Z)-1-imino-4-(trifluoromethyl)penta-2,4-dien-2-yl]-2-methylphenyl]-2-methylphenyl]methyl]-N'-propylpropane-1,3-diamine?
The InChIKey is WZFFOMQXLRWBPM-SZSWRIBOSA-N. The full InChI is InChI=1S/C27H34F3N3/c1-5-10-33-17-21(15-31)13-22-8-9-24(11-19(22)3)26-14-23(7-6-18(26)2)25(16-32)12-20(4)27(28,29)30/h6-9,11-12,14,16,21,32-33H,4-5,10,13,15,17,31H2,1-3H3/b25-12+,32-16+.
What are the key properties of 2-[[4-[5-[(2Z)-1-imino-4-(trifluoromethyl)penta-2,4-dien-2-yl]-2-methylphenyl]-2-methylphenyl]methyl]-N'-propylpropane-1,3-diamine?
2-[[4-[5-[(2Z)-1-imino-4-(trifluoromethyl)penta-2,4-dien-2-yl]-2-methylphenyl]-2-methylphenyl]methyl]-N'-propylpropane-1,3-diamine has a molecular weight of 457.58 g/mol, XLogP of 6.24, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[5-[(2Z)-1-imino-4-(trifluoromethyl)penta-2,4-dien-2-yl]-2-methylphenyl]-2-methylphenyl]methyl]-N'-propylpropane-1,3-diamine is sourced from PubChem (CID 166656266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).