2-methylprop-1-ene;(E)-N-[(Z)-pent-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine;N-pentyl-N-propylformamide;7-propyl-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one

C34H54F6N4O2 — CID 171493476

IUPAC2-methylprop-1-ene;(E)-N-[(Z)-pent-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine;N-pentyl-N-propylformamide;7-propyl-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
SMILESC/C=C(\C=N\C(C)=C/CC)C(F)(F)F.C=C(C)C.CCCC1CCc2c1n[nH]c(=O)c2C(F)(F)F.CCCCCN(C=O)CCC
InChIInChI=1S/C11H13F3N2O.C10H14F3N.C9H19NO.C4H8/c1-2-3-6-4-5-7-8(11(12,13)14)10(17)16-15-9(6)7;1-4-6-8(3)14-7-9(5-2)10(11,12)13;1-3-5-6-8-10(9-11)7-4-2;1-4(2)3/h6H,2-5H2,1H3,(H,16,17);5-7H,4H2,1-3H3;9H,3-8H2,1-2H3;1H2,2-3H3/b;8-6-,9-5+,14-7+;;
InChIKeyPPUPYKHCEJKDLM-ZTGUZRJYSA-N
MW664.82 g/mol
LogP10.13
Rot. Bonds12

About 2-methylprop-1-ene;(E)-N-[(Z)-pent-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine;N-pentyl-N-propylformamide;7-propyl-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one

2-methylprop-1-ene;(E)-N-[(Z)-pent-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine;N-pentyl-N-propylformamide;7-propyl-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one (PubChem CID 171493476) has the molecular formula C34H54F6N4O2 and a molecular weight of 664.82 g/mol. Its IUPAC name is 2-methylprop-1-ene;(E)-N-[(Z)-pent-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine;N-pentyl-N-propylformamide;7-propyl-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one.

Molecular Properties

Compound Name2-methylprop-1-ene;(E)-N-[(Z)-pent-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine;N-pentyl-N-propylformamide;7-propyl-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
PubChem CID171493476
Molecular FormulaC34H54F6N4O2
Molecular Weight664.82 g/mol
Exact Mass664.42
IUPAC Name2-methylprop-1-ene;(E)-N-[(Z)-pent-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine;N-pentyl-N-propylformamide;7-propyl-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
SMILESC/C=C(\C=N\C(C)=C/CC)C(F)(F)F.C=C(C)C.CCCC1CCc2c1n[nH]c(=O)c2C(F)(F)F.CCCCCN(C=O)CCC
InChIInChI=1S/C11H13F3N2O.C10H14F3N.C9H19NO.C4H8/c1-2-3-6-4-5-7-8(11(12,13)14)10(17)16-15-9(6)7;1-4-6-8(3)14-7-9(5-2)10(11,12)13;1-3-5-6-8-10(9-11)7-4-2;1-4(2)3/h6H,2-5H2,1H3,(H,16,17);5-7H,4H2,1-3H3;9H,3-8H2,1-2H3;1H2,2-3H3/b;8-6-,9-5+,14-7+;;
InChIKeyPPUPYKHCEJKDLM-ZTGUZRJYSA-N
XLogP10.13
TPSA78.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.82
LogP ≤ 510.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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
(E)-2-(1,1-difluoroethyl)-N-[(Z)-pent-2-en-2-yl]but-2-en-1-imine;ethane;2-methylprop-1-en-1-one;N-methyl-N-propylpentan-1-amine;7-methyl-7-propyl-4-(trifluoromethyl)-5,6-dihydro-2H-cyclopenta[c]pyridazin-3-one
CID 171492753
7-butan-2-yl-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;(E)-2-[difluoro(phosphanyl)methyl]-N-[(Z)-pent-2-en-2-yl]but-2-en-1-imine;1-ethoxysulfanyloxypropane;formaldehyde;N-methyl-N-propylpentan-1-amine
CID 171492794
ethane;2-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-pentyl-N-propylacetamide;(E)-N-[(E)-pent-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine
CID 171492889
N-[(Z)-6-[[(E)-2-[difluoro(phosphanyl)methyl]but-2-enylidene]amino]oct-6-enyl]-3-[[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-propan-2-ylamino]-N-propylpropanamide
CID 171492893
3-[[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-propan-2-ylamino]-N-pentyl-N-propylpropanamide;(E)-N-[(E)-pent-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine
CID 171492894
7-butan-2-yl-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;hexane;2-methylbutane;(E)-N-[(Z)-pent-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine;N-pentyl-N-propylformamide
CID 171493028
2-[[7-methyl-3-oxo-4-(trifluoromethyl)-5,6-dihydro-2H-cyclopenta[c]pyridazin-7-yl]methylamino]-N-pentyl-N-propylacetamide;(E)-N-[(E)-pent-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine
CID 171493111
3-[[6,6-dimethyl-3-oxo-4-(trifluoromethyl)-5,7-dihydro-2H-cyclopenta[c]pyridazin-7-yl]amino]-N-pentyl-N-propylpropanamide;(E)-N-[(E)-pent-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine
CID 171493145
2-[[[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-propylamino]methyl]-N-pentyl-N-propylpentanamide;(E)-N-[(E)-pent-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine;1,1,1-trifluoropropane
CID 171493184
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

Frequently Asked Questions

What is the IUPAC name of 2-methylprop-1-ene;(E)-N-[(Z)-pent-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine;N-pentyl-N-propylformamide;7-propyl-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one?
The IUPAC name of 2-methylprop-1-ene;(E)-N-[(Z)-pent-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine;N-pentyl-N-propylformamide;7-propyl-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one (CID 171493476) is 2-methylprop-1-ene;(E)-N-[(Z)-pent-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine;N-pentyl-N-propylformamide;7-propyl-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one.
What is the SMILES notation for 2-methylprop-1-ene;(E)-N-[(Z)-pent-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine;N-pentyl-N-propylformamide;7-propyl-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one?
The canonical SMILES for 2-methylprop-1-ene;(E)-N-[(Z)-pent-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine;N-pentyl-N-propylformamide;7-propyl-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one is C/C=C(\C=N\C(C)=C/CC)C(F)(F)F.C=C(C)C.CCCC1CCc2c1n[nH]c(=O)c2C(F)(F)F.CCCCCN(C=O)CCC.
What is the InChIKey of 2-methylprop-1-ene;(E)-N-[(Z)-pent-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine;N-pentyl-N-propylformamide;7-propyl-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one?
The InChIKey is PPUPYKHCEJKDLM-ZTGUZRJYSA-N. The full InChI is InChI=1S/C11H13F3N2O.C10H14F3N.C9H19NO.C4H8/c1-2-3-6-4-5-7-8(11(12,13)14)10(17)16-15-9(6)7;1-4-6-8(3)14-7-9(5-2)10(11,12)13;1-3-5-6-8-10(9-11)7-4-2;1-4(2)3/h6H,2-5H2,1H3,(H,16,17);5-7H,4H2,1-3H3;9H,3-8H2,1-2H3;1H2,2-3H3/b;8-6-,9-5+,14-7+;;.
What are the key properties of 2-methylprop-1-ene;(E)-N-[(Z)-pent-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine;N-pentyl-N-propylformamide;7-propyl-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one?
2-methylprop-1-ene;(E)-N-[(Z)-pent-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine;N-pentyl-N-propylformamide;7-propyl-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one has a molecular weight of 664.82 g/mol, XLogP of 10.13, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylprop-1-ene;(E)-N-[(Z)-pent-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine;N-pentyl-N-propylformamide;7-propyl-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one is sourced from PubChem (CID 171493476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).