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

C41H70F5N3O3 — CID 171493362

IUPAC7-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
SMILESC/C=C(\C=N\C(C)=C\CC)C(C)(F)F.CC.CC.CCC(C)C1CCc2c1n[nH]c(=O)c2C(F)(F)F.CCCCCCCCC(C)C(=O)CC(C)=O
InChIInChI=1S/C14H26O2.C12H15F3N2O.C11H17F2N.2C2H6/c1-4-5-6-7-8-9-10-12(2)14(16)11-13(3)15;1-3-6(2)7-4-5-8-9(12(13,14)15)11(18)17-16-10(7)8;1-5-7-9(3)14-8-10(6-2)11(4,12)13;2*1-2/h12H,4-11H2,1-3H3;6-7H,3-5H2,1-2H3,(H,17,18);6-8H,5H2,1-4H3;2*1-2H3/b;;9-7+,10-6+,14-8+;;
InChIKeyRRFLHXXKJZWXLQ-WDDXNRATSA-N
MW748.02 g/mol
LogP12.81
Rot. Bonds16

About 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

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 (PubChem CID 171493362) has the molecular formula C41H70F5N3O3 and a molecular weight of 748.02 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-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
PubChem CID171493362
Molecular FormulaC41H70F5N3O3
Molecular Weight748.02 g/mol
Exact Mass747.53
IUPAC Name7-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
SMILESC/C=C(\C=N\C(C)=C\CC)C(C)(F)F.CC.CC.CCC(C)C1CCc2c1n[nH]c(=O)c2C(F)(F)F.CCCCCCCCC(C)C(=O)CC(C)=O
InChIInChI=1S/C14H26O2.C12H15F3N2O.C11H17F2N.2C2H6/c1-4-5-6-7-8-9-10-12(2)14(16)11-13(3)15;1-3-6(2)7-4-5-8-9(12(13,14)15)11(18)17-16-10(7)8;1-5-7-9(3)14-8-10(6-2)11(4,12)13;2*1-2/h12H,4-11H2,1-3H3;6-7H,3-5H2,1-2H3,(H,17,18);6-8H,5H2,1-4H3;2*1-2H3/b;;9-7+,10-6+,14-8+;;
InChIKeyRRFLHXXKJZWXLQ-WDDXNRATSA-N
XLogP12.81
TPSA92.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.02
LogP ≤ 512.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 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 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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C/C=C(\C=N\C(C)=C\CC)C(C)(F)F.CC.CC.CCC(C)C1CCc2c1n[nH]c(=O)c2C(F)(F)F.CCCCCCCCC(C)C(=O)CC(C)=O.
What is the InChIKey of 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?
The InChIKey is RRFLHXXKJZWXLQ-WDDXNRATSA-N. The full InChI is InChI=1S/C14H26O2.C12H15F3N2O.C11H17F2N.2C2H6/c1-4-5-6-7-8-9-10-12(2)14(16)11-13(3)15;1-3-6(2)7-4-5-8-9(12(13,14)15)11(18)17-16-10(7)8;1-5-7-9(3)14-8-10(6-2)11(4,12)13;2*1-2/h12H,4-11H2,1-3H3;6-7H,3-5H2,1-2H3,(H,17,18);6-8H,5H2,1-4H3;2*1-2H3/b;;9-7+,10-6+,14-8+;;.
What are the key properties of 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?
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 has a molecular weight of 748.02 g/mol, XLogP of 12.81, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171493362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).