butane;hexane;4-methyl-3-[[2-(3-methyl-2-oxopentyl)azetidin-1-yl]methyl]-5-(trifluoromethyl)-1H-pyridazin-6-one;(E)-N-[(E)-pent-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine

C36H60F6N4O2 — CID 171492966

IUPACbutane;hexane;4-methyl-3-[[2-(3-methyl-2-oxopentyl)azetidin-1-yl]methyl]-5-(trifluoromethyl)-1H-pyridazin-6-one;(E)-N-[(E)-pent-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine
SMILESC/C=C(\C=N\C(C)=C\CC)C(F)(F)F.CCC(C)C(=O)CC1CCN1Cc1n[nH]c(=O)c(C(F)(F)F)c1C.CCCC.CCCCCC
InChIInChI=1S/C16H22F3N3O2.C10H14F3N.C6H14.C4H10/c1-4-9(2)13(23)7-11-5-6-22(11)8-12-10(3)14(16(17,18)19)15(24)21-20-12;1-4-6-8(3)14-7-9(5-2)10(11,12)13;1-3-5-6-4-2;1-3-4-2/h9,11H,4-8H2,1-3H3,(H,21,24);5-7H,4H2,1-3H3;3-6H2,1-2H3;3-4H2,1-2H3/b;8-6+,9-5+,14-7+;;
InChIKeyMBQHFEFJVXDYJG-MDSZKISESA-N
MW694.89 g/mol
LogP10.95
Rot. Bonds13

About butane;hexane;4-methyl-3-[[2-(3-methyl-2-oxopentyl)azetidin-1-yl]methyl]-5-(trifluoromethyl)-1H-pyridazin-6-one;(E)-N-[(E)-pent-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine

butane;hexane;4-methyl-3-[[2-(3-methyl-2-oxopentyl)azetidin-1-yl]methyl]-5-(trifluoromethyl)-1H-pyridazin-6-one;(E)-N-[(E)-pent-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine (PubChem CID 171492966) has the molecular formula C36H60F6N4O2 and a molecular weight of 694.89 g/mol. Its IUPAC name is butane;hexane;4-methyl-3-[[2-(3-methyl-2-oxopentyl)azetidin-1-yl]methyl]-5-(trifluoromethyl)-1H-pyridazin-6-one;(E)-N-[(E)-pent-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine.

Molecular Properties

Compound Namebutane;hexane;4-methyl-3-[[2-(3-methyl-2-oxopentyl)azetidin-1-yl]methyl]-5-(trifluoromethyl)-1H-pyridazin-6-one;(E)-N-[(E)-pent-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine
PubChem CID171492966
Molecular FormulaC36H60F6N4O2
Molecular Weight694.89 g/mol
Exact Mass694.46
IUPAC Namebutane;hexane;4-methyl-3-[[2-(3-methyl-2-oxopentyl)azetidin-1-yl]methyl]-5-(trifluoromethyl)-1H-pyridazin-6-one;(E)-N-[(E)-pent-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine
SMILESC/C=C(\C=N\C(C)=C\CC)C(F)(F)F.CCC(C)C(=O)CC1CCN1Cc1n[nH]c(=O)c(C(F)(F)F)c1C.CCCC.CCCCCC
InChIInChI=1S/C16H22F3N3O2.C10H14F3N.C6H14.C4H10/c1-4-9(2)13(23)7-11-5-6-22(11)8-12-10(3)14(16(17,18)19)15(24)21-20-12;1-4-6-8(3)14-7-9(5-2)10(11,12)13;1-3-5-6-4-2;1-3-4-2/h9,11H,4-8H2,1-3H3,(H,21,24);5-7H,4H2,1-3H3;3-6H2,1-2H3;3-4H2,1-2H3/b;8-6+,9-5+,14-7+;;
InChIKeyMBQHFEFJVXDYJG-MDSZKISESA-N
XLogP10.95
TPSA78.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.89
LogP ≤ 510.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze butane;hexane;4-methyl-3-[[2-(3-methyl-2-oxopentyl)azetidin-1-yl]methyl]-5-(trifluoromethyl)-1H-pyridazin-6-one;(E)-N-[(E)-pent-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine with MolForge

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Related Compounds

7-[3-[6-[1-Cyclopropylethenyl(propyl)amino]hexanoyl]azetidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;uranium
CID 171492686
7-(3-acetylpyrrolidin-1-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;butane;(2Z,6E)-7-(1,1-difluoroethyl)-2-[(6R)-6-methyloctyl]-4,5-dihydroazocine
CID 171493186
7-[3-[6-[1-Cyclopropylethenyl(propyl)amino]hexanoyl]azetidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
CID 171492687
4-methyl-3-[[2-(3-methyl-2-oxopentyl)azetidin-1-yl]methyl]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 171492967

Frequently Asked Questions

What is the IUPAC name of butane;hexane;4-methyl-3-[[2-(3-methyl-2-oxopentyl)azetidin-1-yl]methyl]-5-(trifluoromethyl)-1H-pyridazin-6-one;(E)-N-[(E)-pent-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine?
The IUPAC name of butane;hexane;4-methyl-3-[[2-(3-methyl-2-oxopentyl)azetidin-1-yl]methyl]-5-(trifluoromethyl)-1H-pyridazin-6-one;(E)-N-[(E)-pent-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine (CID 171492966) is butane;hexane;4-methyl-3-[[2-(3-methyl-2-oxopentyl)azetidin-1-yl]methyl]-5-(trifluoromethyl)-1H-pyridazin-6-one;(E)-N-[(E)-pent-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine.
What is the SMILES notation for butane;hexane;4-methyl-3-[[2-(3-methyl-2-oxopentyl)azetidin-1-yl]methyl]-5-(trifluoromethyl)-1H-pyridazin-6-one;(E)-N-[(E)-pent-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine?
The canonical SMILES for butane;hexane;4-methyl-3-[[2-(3-methyl-2-oxopentyl)azetidin-1-yl]methyl]-5-(trifluoromethyl)-1H-pyridazin-6-one;(E)-N-[(E)-pent-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine is C/C=C(\C=N\C(C)=C\CC)C(F)(F)F.CCC(C)C(=O)CC1CCN1Cc1n[nH]c(=O)c(C(F)(F)F)c1C.CCCC.CCCCCC.
What is the InChIKey of butane;hexane;4-methyl-3-[[2-(3-methyl-2-oxopentyl)azetidin-1-yl]methyl]-5-(trifluoromethyl)-1H-pyridazin-6-one;(E)-N-[(E)-pent-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine?
The InChIKey is MBQHFEFJVXDYJG-MDSZKISESA-N. The full InChI is InChI=1S/C16H22F3N3O2.C10H14F3N.C6H14.C4H10/c1-4-9(2)13(23)7-11-5-6-22(11)8-12-10(3)14(16(17,18)19)15(24)21-20-12;1-4-6-8(3)14-7-9(5-2)10(11,12)13;1-3-5-6-4-2;1-3-4-2/h9,11H,4-8H2,1-3H3,(H,21,24);5-7H,4H2,1-3H3;3-6H2,1-2H3;3-4H2,1-2H3/b;8-6+,9-5+,14-7+;;.
What are the key properties of butane;hexane;4-methyl-3-[[2-(3-methyl-2-oxopentyl)azetidin-1-yl]methyl]-5-(trifluoromethyl)-1H-pyridazin-6-one;(E)-N-[(E)-pent-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine?
butane;hexane;4-methyl-3-[[2-(3-methyl-2-oxopentyl)azetidin-1-yl]methyl]-5-(trifluoromethyl)-1H-pyridazin-6-one;(E)-N-[(E)-pent-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine has a molecular weight of 694.89 g/mol, XLogP of 10.95, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butane;hexane;4-methyl-3-[[2-(3-methyl-2-oxopentyl)azetidin-1-yl]methyl]-5-(trifluoromethyl)-1H-pyridazin-6-one;(E)-N-[(E)-pent-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine is sourced from PubChem (CID 171492966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).