7-(dimethylamino)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;2-(nonan-4-ylamino)acetaldehyde;(E)-N-[(E)-pent-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine

C31H49F6N5O2 — CID 171493505

IUPAC7-(dimethylamino)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;2-(nonan-4-ylamino)acetaldehyde;(E)-N-[(E)-pent-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine
SMILESC/C=C(\C=N\C(C)=C\CC)C(F)(F)F.CCCCCC(CCC)NCC=O.CN(C)C1CCc2c1n[nH]c(=O)c2C(F)(F)F
InChIInChI=1S/C11H23NO.C10H12F3N3O.C10H14F3N/c1-3-5-6-8-11(7-4-2)12-9-10-13;1-16(2)6-4-3-5-7(10(11,12)13)9(17)15-14-8(5)6;1-4-6-8(3)14-7-9(5-2)10(11,12)13/h10-12H,3-9H2,1-2H3;6H,3-4H2,1-2H3,(H,15,17);5-7H,4H2,1-3H3/b;;8-6+,9-5+,14-7+
InChIKeyQULQIYMSXSZAHU-BZQVABDNSA-N
MW637.75 g/mol
LogP7.74
Rot. Bonds13

About 7-(dimethylamino)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;2-(nonan-4-ylamino)acetaldehyde;(E)-N-[(E)-pent-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine

7-(dimethylamino)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;2-(nonan-4-ylamino)acetaldehyde;(E)-N-[(E)-pent-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine (PubChem CID 171493505) has the molecular formula C31H49F6N5O2 and a molecular weight of 637.75 g/mol. Its IUPAC name is 7-(dimethylamino)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;2-(nonan-4-ylamino)acetaldehyde;(E)-N-[(E)-pent-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine.

Molecular Properties

Compound Name7-(dimethylamino)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;2-(nonan-4-ylamino)acetaldehyde;(E)-N-[(E)-pent-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine
PubChem CID171493505
Molecular FormulaC31H49F6N5O2
Molecular Weight637.75 g/mol
Exact Mass637.38
IUPAC Name7-(dimethylamino)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;2-(nonan-4-ylamino)acetaldehyde;(E)-N-[(E)-pent-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine
SMILESC/C=C(\C=N\C(C)=C\CC)C(F)(F)F.CCCCCC(CCC)NCC=O.CN(C)C1CCc2c1n[nH]c(=O)c2C(F)(F)F
InChIInChI=1S/C11H23NO.C10H12F3N3O.C10H14F3N/c1-3-5-6-8-11(7-4-2)12-9-10-13;1-16(2)6-4-3-5-7(10(11,12)13)9(17)15-14-8(5)6;1-4-6-8(3)14-7-9(5-2)10(11,12)13/h10-12H,3-9H2,1-2H3;6H,3-4H2,1-2H3,(H,15,17);5-7H,4H2,1-3H3/b;;8-6+,9-5+,14-7+
InChIKeyQULQIYMSXSZAHU-BZQVABDNSA-N
XLogP7.74
TPSA90.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.75
LogP ≤ 57.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}

Analyze 7-(dimethylamino)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;2-(nonan-4-ylamino)acetaldehyde;(E)-N-[(E)-pent-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine with MolForge

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Related Compounds

N-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N'-pentyl-N'-propylpropanediamide;(E)-N-[(E)-pent-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine
CID 171492818
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-[(E)-pent-2-en-2-yl]but-2-en-1-imine;7-[methyl-[3-(nonan-4-ylamino)prop-1-en-2-yl]amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;uranium
CID 171493595
7-[Methyl-[3-(nonan-4-ylamino)prop-1-en-2-yl]amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
CID 171493596

Frequently Asked Questions

What is the IUPAC name of 7-(dimethylamino)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;2-(nonan-4-ylamino)acetaldehyde;(E)-N-[(E)-pent-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine?
The IUPAC name of 7-(dimethylamino)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;2-(nonan-4-ylamino)acetaldehyde;(E)-N-[(E)-pent-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine (CID 171493505) is 7-(dimethylamino)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;2-(nonan-4-ylamino)acetaldehyde;(E)-N-[(E)-pent-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine.
What is the SMILES notation for 7-(dimethylamino)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;2-(nonan-4-ylamino)acetaldehyde;(E)-N-[(E)-pent-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine?
The canonical SMILES for 7-(dimethylamino)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;2-(nonan-4-ylamino)acetaldehyde;(E)-N-[(E)-pent-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine is C/C=C(\C=N\C(C)=C\CC)C(F)(F)F.CCCCCC(CCC)NCC=O.CN(C)C1CCc2c1n[nH]c(=O)c2C(F)(F)F.
What is the InChIKey of 7-(dimethylamino)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;2-(nonan-4-ylamino)acetaldehyde;(E)-N-[(E)-pent-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine?
The InChIKey is QULQIYMSXSZAHU-BZQVABDNSA-N. The full InChI is InChI=1S/C11H23NO.C10H12F3N3O.C10H14F3N/c1-3-5-6-8-11(7-4-2)12-9-10-13;1-16(2)6-4-3-5-7(10(11,12)13)9(17)15-14-8(5)6;1-4-6-8(3)14-7-9(5-2)10(11,12)13/h10-12H,3-9H2,1-2H3;6H,3-4H2,1-2H3,(H,15,17);5-7H,4H2,1-3H3/b;;8-6+,9-5+,14-7+.
What are the key properties of 7-(dimethylamino)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;2-(nonan-4-ylamino)acetaldehyde;(E)-N-[(E)-pent-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine?
7-(dimethylamino)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;2-(nonan-4-ylamino)acetaldehyde;(E)-N-[(E)-pent-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine has a molecular weight of 637.75 g/mol, XLogP of 7.74, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(dimethylamino)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;2-(nonan-4-ylamino)acetaldehyde;(E)-N-[(E)-pent-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine is sourced from PubChem (CID 171493505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).