N-[(E)-4-[[(2E,4Z)-1-[2,4-bis(trifluoromethyl)phenyl]-2-methylhepta-2,4-dienylidene]amino]but-2-en-2-yl]-2-methyloctan-4-amine;2-methylpropane

C33H50F6N2 — CID 167492516

IUPACN-[(E)-4-[[(2E,4Z)-1-[2,4-bis(trifluoromethyl)phenyl]-2-methylhepta-2,4-dienylidene]amino]but-2-en-2-yl]-2-methyloctan-4-amine;2-methylpropane
SMILESCC(C)C.CC/C=C\C=C(C)\C(=N/C/C=C(\C)NC(CCCC)CC(C)C)c1ccc(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C29H40F6N2.C4H10/c1-7-9-11-12-21(5)27(25-15-14-23(28(30,31)32)19-26(25)29(33,34)35)36-17-16-22(6)37-24(13-10-8-2)18-20(3)4;1-4(2)3/h9,11-12,14-16,19-20,24,37H,7-8,10,13,17-18H2,1-6H3;4H,1-3H3/b11-9-,21-12+,22-16+,36-27+;
InChIKeyNNRMPUAFKHYWQG-UTAABIIFSA-N
MW588.77 g/mol
LogP11.19
Rot. Bonds13

About N-[(E)-4-[[(2E,4Z)-1-[2,4-bis(trifluoromethyl)phenyl]-2-methylhepta-2,4-dienylidene]amino]but-2-en-2-yl]-2-methyloctan-4-amine;2-methylpropane

N-[(E)-4-[[(2E,4Z)-1-[2,4-bis(trifluoromethyl)phenyl]-2-methylhepta-2,4-dienylidene]amino]but-2-en-2-yl]-2-methyloctan-4-amine;2-methylpropane (PubChem CID 167492516) has the molecular formula C33H50F6N2 and a molecular weight of 588.77 g/mol. Its IUPAC name is N-[(E)-4-[[(2E,4Z)-1-[2,4-bis(trifluoromethyl)phenyl]-2-methylhepta-2,4-dienylidene]amino]but-2-en-2-yl]-2-methyloctan-4-amine;2-methylpropane.

Molecular Properties

Compound NameN-[(E)-4-[[(2E,4Z)-1-[2,4-bis(trifluoromethyl)phenyl]-2-methylhepta-2,4-dienylidene]amino]but-2-en-2-yl]-2-methyloctan-4-amine;2-methylpropane
PubChem CID167492516
Molecular FormulaC33H50F6N2
Molecular Weight588.77 g/mol
Exact Mass588.39
IUPAC NameN-[(E)-4-[[(2E,4Z)-1-[2,4-bis(trifluoromethyl)phenyl]-2-methylhepta-2,4-dienylidene]amino]but-2-en-2-yl]-2-methyloctan-4-amine;2-methylpropane
SMILESCC(C)C.CC/C=C\C=C(C)\C(=N/C/C=C(\C)NC(CCCC)CC(C)C)c1ccc(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C29H40F6N2.C4H10/c1-7-9-11-12-21(5)27(25-15-14-23(28(30,31)32)19-26(25)29(33,34)35)36-17-16-22(6)37-24(13-10-8-2)18-20(3)4;1-4(2)3/h9,11-12,14-16,19-20,24,37H,7-8,10,13,17-18H2,1-6H3;4H,1-3H3/b11-9-,21-12+,22-16+,36-27+;
InChIKeyNNRMPUAFKHYWQG-UTAABIIFSA-N
XLogP11.19
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.77
LogP ≤ 511.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 N-[(E)-4-[[(2E,4Z)-1-[2,4-bis(trifluoromethyl)phenyl]-2-methylhepta-2,4-dienylidene]amino]but-2-en-2-yl]-2-methyloctan-4-amine;2-methylpropane?
The IUPAC name of N-[(E)-4-[[(2E,4Z)-1-[2,4-bis(trifluoromethyl)phenyl]-2-methylhepta-2,4-dienylidene]amino]but-2-en-2-yl]-2-methyloctan-4-amine;2-methylpropane (CID 167492516) is N-[(E)-4-[[(2E,4Z)-1-[2,4-bis(trifluoromethyl)phenyl]-2-methylhepta-2,4-dienylidene]amino]but-2-en-2-yl]-2-methyloctan-4-amine;2-methylpropane.
What is the SMILES notation for N-[(E)-4-[[(2E,4Z)-1-[2,4-bis(trifluoromethyl)phenyl]-2-methylhepta-2,4-dienylidene]amino]but-2-en-2-yl]-2-methyloctan-4-amine;2-methylpropane?
The canonical SMILES for N-[(E)-4-[[(2E,4Z)-1-[2,4-bis(trifluoromethyl)phenyl]-2-methylhepta-2,4-dienylidene]amino]but-2-en-2-yl]-2-methyloctan-4-amine;2-methylpropane is CC(C)C.CC/C=C\C=C(C)\C(=N/C/C=C(\C)NC(CCCC)CC(C)C)c1ccc(C(F)(F)F)cc1C(F)(F)F.
What is the InChIKey of N-[(E)-4-[[(2E,4Z)-1-[2,4-bis(trifluoromethyl)phenyl]-2-methylhepta-2,4-dienylidene]amino]but-2-en-2-yl]-2-methyloctan-4-amine;2-methylpropane?
The InChIKey is NNRMPUAFKHYWQG-UTAABIIFSA-N. The full InChI is InChI=1S/C29H40F6N2.C4H10/c1-7-9-11-12-21(5)27(25-15-14-23(28(30,31)32)19-26(25)29(33,34)35)36-17-16-22(6)37-24(13-10-8-2)18-20(3)4;1-4(2)3/h9,11-12,14-16,19-20,24,37H,7-8,10,13,17-18H2,1-6H3;4H,1-3H3/b11-9-,21-12+,22-16+,36-27+;.
What are the key properties of N-[(E)-4-[[(2E,4Z)-1-[2,4-bis(trifluoromethyl)phenyl]-2-methylhepta-2,4-dienylidene]amino]but-2-en-2-yl]-2-methyloctan-4-amine;2-methylpropane?
N-[(E)-4-[[(2E,4Z)-1-[2,4-bis(trifluoromethyl)phenyl]-2-methylhepta-2,4-dienylidene]amino]but-2-en-2-yl]-2-methyloctan-4-amine;2-methylpropane has a molecular weight of 588.77 g/mol, XLogP of 11.19, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-4-[[(2E,4Z)-1-[2,4-bis(trifluoromethyl)phenyl]-2-methylhepta-2,4-dienylidene]amino]but-2-en-2-yl]-2-methyloctan-4-amine;2-methylpropane is sourced from PubChem (CID 167492516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).