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

C41H74F5N4O2P — CID 171493756

IUPACbutane;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
SMILESC/C=C(\C=N\C(C)=C/CC)C(F)(F)P.CCC(C)C1CCc2c1n[nH]c(=O)c2C(F)(F)F.CCCC.CCCCCC.CCCCCN(C=O)CCC
InChIInChI=1S/C12H15F3N2O.C10H16F2NP.C9H19NO.C6H14.C4H10/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;1-3-5-6-8-10(9-11)7-4-2;1-3-5-6-4-2;1-3-4-2/h6-7H,3-5H2,1-2H3,(H,17,18);5-7H,4,14H2,1-3H3;9H,3-8H2,1-2H3;3-6H2,1-2H3;3-4H2,1-2H3/b;8-6-,9-5+,13-7+;;;
InChIKeyNUYILDPVEAZJRC-XRMBATENSA-N
MW781.03 g/mol
LogP13.09
Rot. Bonds17

About 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

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 (PubChem CID 171493756) has the molecular formula C41H74F5N4O2P and a molecular weight of 781.03 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebutane;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
PubChem CID171493756
Molecular FormulaC41H74F5N4O2P
Molecular Weight781.03 g/mol
Exact Mass780.55
IUPAC Namebutane;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
SMILESC/C=C(\C=N\C(C)=C/CC)C(F)(F)P.CCC(C)C1CCc2c1n[nH]c(=O)c2C(F)(F)F.CCCC.CCCCCC.CCCCCN(C=O)CCC
InChIInChI=1S/C12H15F3N2O.C10H16F2NP.C9H19NO.C6H14.C4H10/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;1-3-5-6-8-10(9-11)7-4-2;1-3-5-6-4-2;1-3-4-2/h6-7H,3-5H2,1-2H3,(H,17,18);5-7H,4,14H2,1-3H3;9H,3-8H2,1-2H3;3-6H2,1-2H3;3-4H2,1-2H3/b;8-6-,9-5+,13-7+;;;
InChIKeyNUYILDPVEAZJRC-XRMBATENSA-N
XLogP13.09
TPSA78.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.03
LogP ≤ 513.09
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': 'phosphor', 'substructure': 'N/A'}

Analyze 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 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
(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
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-[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 171493259
(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
N-butyl-N-propylpropanamide;ethane;7-methyl-7-propyl-4-(trifluoromethyl)-5,6-dihydro-2H-cyclopenta[c]pyridazin-3-one;(2Z,6E)-2-methyl-7-(trifluoromethyl)-4,5-dihydroazocine
CID 171493400
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C/C=C(\C=N\C(C)=C/CC)C(F)(F)P.CCC(C)C1CCc2c1n[nH]c(=O)c2C(F)(F)F.CCCC.CCCCCC.CCCCCN(C=O)CCC.
What is the InChIKey of 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?
The InChIKey is NUYILDPVEAZJRC-XRMBATENSA-N. The full InChI is InChI=1S/C12H15F3N2O.C10H16F2NP.C9H19NO.C6H14.C4H10/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;1-3-5-6-8-10(9-11)7-4-2;1-3-5-6-4-2;1-3-4-2/h6-7H,3-5H2,1-2H3,(H,17,18);5-7H,4,14H2,1-3H3;9H,3-8H2,1-2H3;3-6H2,1-2H3;3-4H2,1-2H3/b;8-6-,9-5+,13-7+;;;.
What are the key properties of 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?
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 has a molecular weight of 781.03 g/mol, XLogP of 13.09, 17 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171493756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).