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

C37H66F5N4O4PS — CID 171492794

IUPAC7-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
SMILESC/C=C(\C=N\C(C)=C/CC)C(F)(F)P.C=O.CCC(C)C1CCc2c1n[nH]c(=O)c2C(F)(F)F.CCCCCN(C)CCC.CCCOSOCC
InChIInChI=1S/C12H15F3N2O.C10H16F2NP.C9H21N.C5H12O2S.CH2O/c1-3-6(2)7-4-5-8-9(12(13,14)15)11(18)17-16-10(7)8;1-4-6-8(3)13-7-9(5-2)10(11,12)14;1-4-6-7-9-10(3)8-5-2;1-3-5-7-8-6-4-2;1-2/h6-7H,3-5H2,1-2H3,(H,17,18);5-7H,4,14H2,1-3H3;4-9H2,1-3H3;3-5H2,1-2H3;1H2/b;8-6-,9-5+,13-7+;;;
InChIKeyRHARWGZGSKEMMY-XRMBATENSA-N
MW788.99 g/mol
LogP11.00
Rot. Bonds17

About 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

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 (PubChem CID 171492794) has the molecular formula C37H66F5N4O4PS and a molecular weight of 788.99 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-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
PubChem CID171492794
Molecular FormulaC37H66F5N4O4PS
Molecular Weight788.99 g/mol
Exact Mass788.45
IUPAC Name7-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
SMILESC/C=C(\C=N\C(C)=C/CC)C(F)(F)P.C=O.CCC(C)C1CCc2c1n[nH]c(=O)c2C(F)(F)F.CCCCCN(C)CCC.CCCOSOCC
InChIInChI=1S/C12H15F3N2O.C10H16F2NP.C9H21N.C5H12O2S.CH2O/c1-3-6(2)7-4-5-8-9(12(13,14)15)11(18)17-16-10(7)8;1-4-6-8(3)13-7-9(5-2)10(11,12)14;1-4-6-7-9-10(3)8-5-2;1-3-5-7-8-6-4-2;1-2/h6-7H,3-5H2,1-2H3,(H,17,18);5-7H,4,14H2,1-3H3;4-9H2,1-3H3;3-5H2,1-2H3;1H2/b;8-6-,9-5+,13-7+;;;
InChIKeyRHARWGZGSKEMMY-XRMBATENSA-N
XLogP11.00
TPSA96.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.99
LogP ≤ 511.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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;hexane;2-methylbutane;(E)-N-[(Z)-pent-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine;N-pentyl-N-propylformamide
CID 171493028
(E)-2-[difluoro(phosphanyl)methyl]-N-[(Z)-pent-2-en-2-yl]but-2-en-1-imine;(E)-1-[pentyl(propyl)amino]prop-1-en-1-ol;7-propanoyl-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
CID 171493292
7-butan-2-yl-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;(3R)-N-[5-[(2Z,6E)-7-[difluoro(phosphanyl)methyl]-4,5-dihydroazocin-2-yl]pentyl]-3-methyl-3-propoxy-N-propylpent-1-en-2-amine
CID 171493466
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
(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
butane;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;hexane;N-pentyl-N-propylformamide
CID 171493756

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-[difluoro(phosphanyl)methyl]-N-[(Z)-pent-2-en-2-yl]but-2-en-1-imine;1-ethoxysulfanyloxypropane;formaldehyde;N-methyl-N-propylpentan-1-amine?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C/C=C(\C=N\C(C)=C/CC)C(F)(F)P.C=O.CCC(C)C1CCc2c1n[nH]c(=O)c2C(F)(F)F.CCCCCN(C)CCC.CCCOSOCC.
What is the InChIKey of 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?
The InChIKey is RHARWGZGSKEMMY-XRMBATENSA-N. The full InChI is InChI=1S/C12H15F3N2O.C10H16F2NP.C9H21N.C5H12O2S.CH2O/c1-3-6(2)7-4-5-8-9(12(13,14)15)11(18)17-16-10(7)8;1-4-6-8(3)13-7-9(5-2)10(11,12)14;1-4-6-7-9-10(3)8-5-2;1-3-5-7-8-6-4-2;1-2/h6-7H,3-5H2,1-2H3,(H,17,18);5-7H,4,14H2,1-3H3;4-9H2,1-3H3;3-5H2,1-2H3;1H2/b;8-6-,9-5+,13-7+;;;.
What are the key properties of 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?
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 has a molecular weight of 788.99 g/mol, XLogP of 11.00, 17 rotatable bonds, 1 hydrogen bond donors, and 8 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-[difluoro(phosphanyl)methyl]-N-[(Z)-pent-2-en-2-yl]but-2-en-1-imine;1-ethoxysulfanyloxypropane;formaldehyde;N-methyl-N-propylpentan-1-amine is sourced from PubChem (CID 171492794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).