2-tert-butyl-4-chloro-5-[[4-[1,1,2-trifluoro-2-[2-(trifluoromethoxy)ethoxy]ethyl]phenyl]methylsulfanyl]pyridazin-3-one

C20H21ClF6N2O3S — CID 23173730

IUPAC2-tert-butyl-4-chloro-5-[[4-[1,1,2-trifluoro-2-[2-(trifluoromethoxy)ethoxy]ethyl]phenyl]methylsulfanyl]pyridazin-3-one
SMILESCC(C)(C)n1ncc(SCc2ccc(C(F)(F)C(F)OCCOC(F)(F)F)cc2)c(Cl)c1=O
InChIInChI=1S/C20H21ClF6N2O3S/c1-18(2,3)29-16(30)15(21)14(10-28-29)33-11-12-4-6-13(7-5-12)19(23,24)17(22)31-8-9-32-20(25,26)27/h4-7,10,17H,8-9,11H2,1-3H3
InChIKeyMQWJPPSKTOPMSK-UHFFFAOYSA-N
MW518.91 g/mol
LogP5.88
Rot. Bonds9

About 2-tert-butyl-4-chloro-5-[[4-[1,1,2-trifluoro-2-[2-(trifluoromethoxy)ethoxy]ethyl]phenyl]methylsulfanyl]pyridazin-3-one

2-tert-butyl-4-chloro-5-[[4-[1,1,2-trifluoro-2-[2-(trifluoromethoxy)ethoxy]ethyl]phenyl]methylsulfanyl]pyridazin-3-one (PubChem CID 23173730) has the molecular formula C20H21ClF6N2O3S and a molecular weight of 518.91 g/mol. Its IUPAC name is 2-tert-butyl-4-chloro-5-[[4-[1,1,2-trifluoro-2-[2-(trifluoromethoxy)ethoxy]ethyl]phenyl]methylsulfanyl]pyridazin-3-one.

Molecular Properties

Compound Name2-tert-butyl-4-chloro-5-[[4-[1,1,2-trifluoro-2-[2-(trifluoromethoxy)ethoxy]ethyl]phenyl]methylsulfanyl]pyridazin-3-one
PubChem CID23173730
Molecular FormulaC20H21ClF6N2O3S
Molecular Weight518.91 g/mol
Exact Mass518.09
IUPAC Name2-tert-butyl-4-chloro-5-[[4-[1,1,2-trifluoro-2-[2-(trifluoromethoxy)ethoxy]ethyl]phenyl]methylsulfanyl]pyridazin-3-one
SMILESCC(C)(C)n1ncc(SCc2ccc(C(F)(F)C(F)OCCOC(F)(F)F)cc2)c(Cl)c1=O
InChIInChI=1S/C20H21ClF6N2O3S/c1-18(2,3)29-16(30)15(21)14(10-28-29)33-11-12-4-6-13(7-5-12)19(23,24)17(22)31-8-9-32-20(25,26)27/h4-7,10,17H,8-9,11H2,1-3H3
InChIKeyMQWJPPSKTOPMSK-UHFFFAOYSA-N
XLogP5.88
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.91
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-chloro-5-[[4-[1,1,2-trifluoro-2-[2-(trifluoromethoxy)ethoxy]ethyl]phenyl]methylsulfanyl]pyridazin-3-one?
The IUPAC name of 2-tert-butyl-4-chloro-5-[[4-[1,1,2-trifluoro-2-[2-(trifluoromethoxy)ethoxy]ethyl]phenyl]methylsulfanyl]pyridazin-3-one (CID 23173730) is 2-tert-butyl-4-chloro-5-[[4-[1,1,2-trifluoro-2-[2-(trifluoromethoxy)ethoxy]ethyl]phenyl]methylsulfanyl]pyridazin-3-one.
What is the SMILES notation for 2-tert-butyl-4-chloro-5-[[4-[1,1,2-trifluoro-2-[2-(trifluoromethoxy)ethoxy]ethyl]phenyl]methylsulfanyl]pyridazin-3-one?
The canonical SMILES for 2-tert-butyl-4-chloro-5-[[4-[1,1,2-trifluoro-2-[2-(trifluoromethoxy)ethoxy]ethyl]phenyl]methylsulfanyl]pyridazin-3-one is CC(C)(C)n1ncc(SCc2ccc(C(F)(F)C(F)OCCOC(F)(F)F)cc2)c(Cl)c1=O.
What is the InChIKey of 2-tert-butyl-4-chloro-5-[[4-[1,1,2-trifluoro-2-[2-(trifluoromethoxy)ethoxy]ethyl]phenyl]methylsulfanyl]pyridazin-3-one?
The InChIKey is MQWJPPSKTOPMSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClF6N2O3S/c1-18(2,3)29-16(30)15(21)14(10-28-29)33-11-12-4-6-13(7-5-12)19(23,24)17(22)31-8-9-32-20(25,26)27/h4-7,10,17H,8-9,11H2,1-3H3.
What are the key properties of 2-tert-butyl-4-chloro-5-[[4-[1,1,2-trifluoro-2-[2-(trifluoromethoxy)ethoxy]ethyl]phenyl]methylsulfanyl]pyridazin-3-one?
2-tert-butyl-4-chloro-5-[[4-[1,1,2-trifluoro-2-[2-(trifluoromethoxy)ethoxy]ethyl]phenyl]methylsulfanyl]pyridazin-3-one has a molecular weight of 518.91 g/mol, XLogP of 5.88, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-chloro-5-[[4-[1,1,2-trifluoro-2-[2-(trifluoromethoxy)ethoxy]ethyl]phenyl]methylsulfanyl]pyridazin-3-one is sourced from PubChem (CID 23173730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).