(E)-2-(1,1-difluoroethyl)-N-[(Z)-pent-2-en-2-yl]but-2-en-1-imine;N-ethenyl-N-propylpentan-1-amine;7-methyl-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;propane;prop-1-ene

C36H61F5N4O — CID 171493699

About (E)-2-(1,1-difluoroethyl)-N-[(Z)-pent-2-en-2-yl]but-2-en-1-imine;N-ethenyl-N-propylpentan-1-amine;7-methyl-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;propane;prop-1-ene

(E)-2-(1,1-difluoroethyl)-N-[(Z)-pent-2-en-2-yl]but-2-en-1-imine;N-ethenyl-N-propylpentan-1-amine;7-methyl-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;propane;prop-1-ene (PubChem CID 171493699) has the molecular formula C36H61F5N4O and a molecular weight of 660.90 g/mol. Its IUPAC name is (E)-2-(1,1-difluoroethyl)-N-[(Z)-pent-2-en-2-yl]but-2-en-1-imine;N-ethenyl-N-propylpentan-1-amine;7-methyl-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;propane;prop-1-ene.

Molecular Properties

• Compound Name: (E)-2-(1,1-difluoroethyl)-N-[(Z)-pent-2-en-2-yl]but-2-en-1-imine;N-ethenyl-N-propylpentan-1-amine;7-methyl-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;propane;prop-1-ene
• PubChem CID: 171493699
• Molecular Formula: C36H61F5N4O
• Molecular Weight: 660.90 g/mol
• Exact Mass: 660.48
• IUPAC Name: (E)-2-(1,1-difluoroethyl)-N-[(Z)-pent-2-en-2-yl]but-2-en-1-imine;N-ethenyl-N-propylpentan-1-amine;7-methyl-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;propane;prop-1-ene
• SMILES: C/C=C(\C=N\C(C)=C/CC)C(C)(F)F.C=CC.C=CN(CCC)CCCCC.CC1CCc2c1n[nH]c(=O)c2C(F)(F)F.CCC
• InChI: InChI=1S/C11H17F2N.C10H21N.C9H9F3N2O.C3H8.C3H6/c1-5-7-9(3)14-8-10(6-2)11(4,12)13;1-4-7-8-10-11(6-3)9-5-2;1-4-2-3-5-6(9(10,11)12)8(15)14-13-7(4)5;2*1-3-2/h6-8H,5H2,1-4H3;6H,3-5,7-10H2,1-2H3;4H,2-3H2,1H3,(H,14,15);3H2,1-2H3;3H,1H2,2H3/b9-7-,10-6+,14-8+
• InChIKey: JTXQQLMYFQWPPG-IKOYSZINSA-N
• XLogP: 11.45
• TPSA: 61.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.90
LogP ≤ 5	11.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-2-(1,1-difluoroethyl)-N-[(Z)-pent-2-en-2-yl]but-2-en-1-imine;N-ethenyl-N-propylpentan-1-amine;7-methyl-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;propane;prop-1-ene?

The IUPAC name of (E)-2-(1,1-difluoroethyl)-N-[(Z)-pent-2-en-2-yl]but-2-en-1-imine;N-ethenyl-N-propylpentan-1-amine;7-methyl-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;propane;prop-1-ene (CID 171493699) is (E)-2-(1,1-difluoroethyl)-N-[(Z)-pent-2-en-2-yl]but-2-en-1-imine;N-ethenyl-N-propylpentan-1-amine;7-methyl-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;propane;prop-1-ene.

What is the SMILES notation for (E)-2-(1,1-difluoroethyl)-N-[(Z)-pent-2-en-2-yl]but-2-en-1-imine;N-ethenyl-N-propylpentan-1-amine;7-methyl-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;propane;prop-1-ene?

The canonical SMILES for (E)-2-(1,1-difluoroethyl)-N-[(Z)-pent-2-en-2-yl]but-2-en-1-imine;N-ethenyl-N-propylpentan-1-amine;7-methyl-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;propane;prop-1-ene is C/C=C(\C=N\C(C)=C/CC)C(C)(F)F.C=CC.C=CN(CCC)CCCCC.CC1CCc2c1n[nH]c(=O)c2C(F)(F)F.CCC.

What is the InChIKey of (E)-2-(1,1-difluoroethyl)-N-[(Z)-pent-2-en-2-yl]but-2-en-1-imine;N-ethenyl-N-propylpentan-1-amine;7-methyl-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;propane;prop-1-ene?

The InChIKey is JTXQQLMYFQWPPG-IKOYSZINSA-N. The full InChI is InChI=1S/C11H17F2N.C10H21N.C9H9F3N2O.C3H8.C3H6/c1-5-7-9(3)14-8-10(6-2)11(4,12)13;1-4-7-8-10-11(6-3)9-5-2;1-4-2-3-5-6(9(10,11)12)8(15)14-13-7(4)5;2*1-3-2/h6-8H,5H2,1-4H3;6H,3-5,7-10H2,1-2H3;4H,2-3H2,1H3,(H,14,15);3H2,1-2H3;3H,1H2,2H3/b9-7-,10-6+,14-8+;;;;.

What are the key properties of (E)-2-(1,1-difluoroethyl)-N-[(Z)-pent-2-en-2-yl]but-2-en-1-imine;N-ethenyl-N-propylpentan-1-amine;7-methyl-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;propane;prop-1-ene?

(E)-2-(1,1-difluoroethyl)-N-[(Z)-pent-2-en-2-yl]but-2-en-1-imine;N-ethenyl-N-propylpentan-1-amine;7-methyl-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;propane;prop-1-ene has a molecular weight of 660.90 g/mol, XLogP of 11.45, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-(1,1-difluoroethyl)-N-[(Z)-pent-2-en-2-yl]but-2-en-1-imine;N-ethenyl-N-propylpentan-1-amine;7-methyl-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;propane;prop-1-ene is sourced from PubChem (CID 171493699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).