ethane;3-ethenyl-3-methylazetidine;2-methylbutane;4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one

C21H36F3N3O — CID 171493500

IUPACethane;3-ethenyl-3-methylazetidine;2-methylbutane;4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
SMILESC=CC1(C)CNC1.CC.CCC(C)C.O=c1[nH]nc2c(c1C(F)(F)F)CCC2
InChIInChI=1S/C8H7F3N2O.C6H11N.C5H12.C2H6/c9-8(10,11)6-4-2-1-3-5(4)12-13-7(6)14;1-3-6(2)4-7-5-6;1-4-5(2)3;1-2/h1-3H2,(H,13,14);3,7H,1,4-5H2,2H3;5H,4H2,1-3H3;1-2H3
InChIKeyUBGIDMUIFJAPKR-UHFFFAOYSA-N
MW403.53 g/mol
LogP5.14
Rot. Bonds2

About ethane;3-ethenyl-3-methylazetidine;2-methylbutane;4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one

ethane;3-ethenyl-3-methylazetidine;2-methylbutane;4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one (PubChem CID 171493500) has the molecular formula C21H36F3N3O and a molecular weight of 403.53 g/mol. Its IUPAC name is ethane;3-ethenyl-3-methylazetidine;2-methylbutane;4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one.

Molecular Properties

Compound Nameethane;3-ethenyl-3-methylazetidine;2-methylbutane;4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
PubChem CID171493500
Molecular FormulaC21H36F3N3O
Molecular Weight403.53 g/mol
Exact Mass403.28
IUPAC Nameethane;3-ethenyl-3-methylazetidine;2-methylbutane;4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
SMILESC=CC1(C)CNC1.CC.CCC(C)C.O=c1[nH]nc2c(c1C(F)(F)F)CCC2
InChIInChI=1S/C8H7F3N2O.C6H11N.C5H12.C2H6/c9-8(10,11)6-4-2-1-3-5(4)12-13-7(6)14;1-3-6(2)4-7-5-6;1-4-5(2)3;1-2/h1-3H2,(H,13,14);3,7H,1,4-5H2,2H3;5H,4H2,1-3H3;1-2H3
InChIKeyUBGIDMUIFJAPKR-UHFFFAOYSA-N
XLogP5.14
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.53
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-Methylazetidin-3-yl)ethanone;3-methylpentane;4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
CID 171493392

Frequently Asked Questions

What is the IUPAC name of ethane;3-ethenyl-3-methylazetidine;2-methylbutane;4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one?
The IUPAC name of ethane;3-ethenyl-3-methylazetidine;2-methylbutane;4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one (CID 171493500) is ethane;3-ethenyl-3-methylazetidine;2-methylbutane;4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one.
What is the SMILES notation for ethane;3-ethenyl-3-methylazetidine;2-methylbutane;4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one?
The canonical SMILES for ethane;3-ethenyl-3-methylazetidine;2-methylbutane;4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one is C=CC1(C)CNC1.CC.CCC(C)C.O=c1[nH]nc2c(c1C(F)(F)F)CCC2.
What is the InChIKey of ethane;3-ethenyl-3-methylazetidine;2-methylbutane;4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one?
The InChIKey is UBGIDMUIFJAPKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F3N2O.C6H11N.C5H12.C2H6/c9-8(10,11)6-4-2-1-3-5(4)12-13-7(6)14;1-3-6(2)4-7-5-6;1-4-5(2)3;1-2/h1-3H2,(H,13,14);3,7H,1,4-5H2,2H3;5H,4H2,1-3H3;1-2H3.
What are the key properties of ethane;3-ethenyl-3-methylazetidine;2-methylbutane;4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one?
ethane;3-ethenyl-3-methylazetidine;2-methylbutane;4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one has a molecular weight of 403.53 g/mol, XLogP of 5.14, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-ethenyl-3-methylazetidine;2-methylbutane;4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one is sourced from PubChem (CID 171493500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).