butane;(2Z,6E)-7-(1,1-difluoroethyl)-2-(6-methyloctyl)-4,5-dihydroazocine;7-(6-ethyl-3,6-dimethyl-7-oxooctan-2-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one

C42H68F5N3O2 — CID 171493088

IUPACbutane;(2Z,6E)-7-(1,1-difluoroethyl)-2-(6-methyloctyl)-4,5-dihydroazocine;7-(6-ethyl-3,6-dimethyl-7-oxooctan-2-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
SMILESCCC(C)(CCC(C)C(C)C1CCc2c1n[nH]c(=O)c2C(F)(F)F)C(C)=O.CCC(C)CCCCCC1=C/CC/C=C(C(C)(F)F)/C=N\1.CCCC
InChIInChI=1S/C20H29F3N2O2.C18H29F2N.C4H10/c1-6-19(5,13(4)26)10-9-11(2)12(3)14-7-8-15-16(20(21,22)23)18(27)25-24-17(14)15;1-4-15(2)10-6-5-7-12-17-13-9-8-11-16(14-21-17)18(3,19)20;1-3-4-2/h11-12,14H,6-10H2,1-5H3,(H,25,27);11,13-15H,4-10,12H2,1-3H3;3-4H2,1-2H3/b;16-11+,17-13-,21-14-;
InChIKeyAKEZVDLRFISZGB-HWQNMHPNSA-N
MW742.01 g/mol
LogP13.00
Rot. Bonds16

About butane;(2Z,6E)-7-(1,1-difluoroethyl)-2-(6-methyloctyl)-4,5-dihydroazocine;7-(6-ethyl-3,6-dimethyl-7-oxooctan-2-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one

butane;(2Z,6E)-7-(1,1-difluoroethyl)-2-(6-methyloctyl)-4,5-dihydroazocine;7-(6-ethyl-3,6-dimethyl-7-oxooctan-2-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one (PubChem CID 171493088) has the molecular formula C42H68F5N3O2 and a molecular weight of 742.01 g/mol. Its IUPAC name is butane;(2Z,6E)-7-(1,1-difluoroethyl)-2-(6-methyloctyl)-4,5-dihydroazocine;7-(6-ethyl-3,6-dimethyl-7-oxooctan-2-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one.

Molecular Properties

Compound Namebutane;(2Z,6E)-7-(1,1-difluoroethyl)-2-(6-methyloctyl)-4,5-dihydroazocine;7-(6-ethyl-3,6-dimethyl-7-oxooctan-2-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
PubChem CID171493088
Molecular FormulaC42H68F5N3O2
Molecular Weight742.01 g/mol
Exact Mass741.52
IUPAC Namebutane;(2Z,6E)-7-(1,1-difluoroethyl)-2-(6-methyloctyl)-4,5-dihydroazocine;7-(6-ethyl-3,6-dimethyl-7-oxooctan-2-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
SMILESCCC(C)(CCC(C)C(C)C1CCc2c1n[nH]c(=O)c2C(F)(F)F)C(C)=O.CCC(C)CCCCCC1=C/CC/C=C(C(C)(F)F)/C=N\1.CCCC
InChIInChI=1S/C20H29F3N2O2.C18H29F2N.C4H10/c1-6-19(5,13(4)26)10-9-11(2)12(3)14-7-8-15-16(20(21,22)23)18(27)25-24-17(14)15;1-4-15(2)10-6-5-7-12-17-13-9-8-11-16(14-21-17)18(3,19)20;1-3-4-2/h11-12,14H,6-10H2,1-5H3,(H,25,27);11,13-15H,4-10,12H2,1-3H3;3-4H2,1-2H3/b;16-11+,17-13-,21-14-;
InChIKeyAKEZVDLRFISZGB-HWQNMHPNSA-N
XLogP13.00
TPSA75.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.01
LogP ≤ 513.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze butane;(2Z,6E)-7-(1,1-difluoroethyl)-2-(6-methyloctyl)-4,5-dihydroazocine;7-(6-ethyl-3,6-dimethyl-7-oxooctan-2-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one with MolForge

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Related Compounds

7-acetyl-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;2-methyl-N-propyl-N-[3-[(2Z,6E)-7-(trifluoromethyl)-4,5-dihydroazocin-2-yl]propyl]propanamide
CID 171492661
7-butan-2-yl-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;hexane;2-methyl-N-pentyl-N-propylbutanamide;(E)-N-[(Z)-pent-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine
CID 171492717
7-butan-2-yl-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;(E)-2-(1,1-difluoroethyl)-N-[(E)-pent-2-en-2-yl]but-2-en-1-imine;ethane;5-methyltridecane-2,4-dione
CID 171493362
7-methyl-7-propanoyl-4-(trifluoromethyl)-5,6-dihydro-2H-cyclopenta[c]pyridazin-3-one;N-propyl-N-[(Z)-6-[[(E)-2-(trifluoromethyl)but-2-enylidene]amino]oct-6-enyl]propanamide
CID 171493492

Frequently Asked Questions

What is the IUPAC name of butane;(2Z,6E)-7-(1,1-difluoroethyl)-2-(6-methyloctyl)-4,5-dihydroazocine;7-(6-ethyl-3,6-dimethyl-7-oxooctan-2-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one?
The IUPAC name of butane;(2Z,6E)-7-(1,1-difluoroethyl)-2-(6-methyloctyl)-4,5-dihydroazocine;7-(6-ethyl-3,6-dimethyl-7-oxooctan-2-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one (CID 171493088) is butane;(2Z,6E)-7-(1,1-difluoroethyl)-2-(6-methyloctyl)-4,5-dihydroazocine;7-(6-ethyl-3,6-dimethyl-7-oxooctan-2-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one.
What is the SMILES notation for butane;(2Z,6E)-7-(1,1-difluoroethyl)-2-(6-methyloctyl)-4,5-dihydroazocine;7-(6-ethyl-3,6-dimethyl-7-oxooctan-2-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one?
The canonical SMILES for butane;(2Z,6E)-7-(1,1-difluoroethyl)-2-(6-methyloctyl)-4,5-dihydroazocine;7-(6-ethyl-3,6-dimethyl-7-oxooctan-2-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one is CCC(C)(CCC(C)C(C)C1CCc2c1n[nH]c(=O)c2C(F)(F)F)C(C)=O.CCC(C)CCCCCC1=C/CC/C=C(C(C)(F)F)/C=N\1.CCCC.
What is the InChIKey of butane;(2Z,6E)-7-(1,1-difluoroethyl)-2-(6-methyloctyl)-4,5-dihydroazocine;7-(6-ethyl-3,6-dimethyl-7-oxooctan-2-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one?
The InChIKey is AKEZVDLRFISZGB-HWQNMHPNSA-N. The full InChI is InChI=1S/C20H29F3N2O2.C18H29F2N.C4H10/c1-6-19(5,13(4)26)10-9-11(2)12(3)14-7-8-15-16(20(21,22)23)18(27)25-24-17(14)15;1-4-15(2)10-6-5-7-12-17-13-9-8-11-16(14-21-17)18(3,19)20;1-3-4-2/h11-12,14H,6-10H2,1-5H3,(H,25,27);11,13-15H,4-10,12H2,1-3H3;3-4H2,1-2H3/b;16-11+,17-13-,21-14-;.
What are the key properties of butane;(2Z,6E)-7-(1,1-difluoroethyl)-2-(6-methyloctyl)-4,5-dihydroazocine;7-(6-ethyl-3,6-dimethyl-7-oxooctan-2-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one?
butane;(2Z,6E)-7-(1,1-difluoroethyl)-2-(6-methyloctyl)-4,5-dihydroazocine;7-(6-ethyl-3,6-dimethyl-7-oxooctan-2-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one has a molecular weight of 742.01 g/mol, XLogP of 13.00, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butane;(2Z,6E)-7-(1,1-difluoroethyl)-2-(6-methyloctyl)-4,5-dihydroazocine;7-(6-ethyl-3,6-dimethyl-7-oxooctan-2-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one is sourced from PubChem (CID 171493088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).