5-(1,1-difluoroethyl)-4-methyl-2-[(2,3,5-trichlorophenyl)methyl]pyridazin-3-one

C14H11Cl3F2N2O — CID 18406416

IUPAC5-(1,1-difluoroethyl)-4-methyl-2-[(2,3,5-trichlorophenyl)methyl]pyridazin-3-one
SMILESCc1c(C(C)(F)F)cnn(Cc2cc(Cl)cc(Cl)c2Cl)c1=O
InChIInChI=1S/C14H11Cl3F2N2O/c1-7-10(14(2,18)19)5-20-21(13(7)22)6-8-3-9(15)4-11(16)12(8)17/h3-5H,6H2,1-2H3
InChIKeyNEPTUYIPXFLYIB-UHFFFAOYSA-N
MW367.61 g/mol
LogP4.67
Rot. Bonds3

About 5-(1,1-difluoroethyl)-4-methyl-2-[(2,3,5-trichlorophenyl)methyl]pyridazin-3-one

5-(1,1-difluoroethyl)-4-methyl-2-[(2,3,5-trichlorophenyl)methyl]pyridazin-3-one (PubChem CID 18406416) has the molecular formula C14H11Cl3F2N2O and a molecular weight of 367.61 g/mol. Its IUPAC name is 5-(1,1-difluoroethyl)-4-methyl-2-[(2,3,5-trichlorophenyl)methyl]pyridazin-3-one.

Molecular Properties

Compound Name5-(1,1-difluoroethyl)-4-methyl-2-[(2,3,5-trichlorophenyl)methyl]pyridazin-3-one
PubChem CID18406416
Molecular FormulaC14H11Cl3F2N2O
Molecular Weight367.61 g/mol
Exact Mass365.99
IUPAC Name5-(1,1-difluoroethyl)-4-methyl-2-[(2,3,5-trichlorophenyl)methyl]pyridazin-3-one
SMILESCc1c(C(C)(F)F)cnn(Cc2cc(Cl)cc(Cl)c2Cl)c1=O
InChIInChI=1S/C14H11Cl3F2N2O/c1-7-10(14(2,18)19)5-20-21(13(7)22)6-8-3-9(15)4-11(16)12(8)17/h3-5H,6H2,1-2H3
InChIKeyNEPTUYIPXFLYIB-UHFFFAOYSA-N
XLogP4.67
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.61
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(1,1-difluoroethyl)-4-methyl-2-[(2,3,5-trichlorophenyl)methyl]pyridazin-3-one?
The IUPAC name of 5-(1,1-difluoroethyl)-4-methyl-2-[(2,3,5-trichlorophenyl)methyl]pyridazin-3-one (CID 18406416) is 5-(1,1-difluoroethyl)-4-methyl-2-[(2,3,5-trichlorophenyl)methyl]pyridazin-3-one.
What is the SMILES notation for 5-(1,1-difluoroethyl)-4-methyl-2-[(2,3,5-trichlorophenyl)methyl]pyridazin-3-one?
The canonical SMILES for 5-(1,1-difluoroethyl)-4-methyl-2-[(2,3,5-trichlorophenyl)methyl]pyridazin-3-one is Cc1c(C(C)(F)F)cnn(Cc2cc(Cl)cc(Cl)c2Cl)c1=O.
What is the InChIKey of 5-(1,1-difluoroethyl)-4-methyl-2-[(2,3,5-trichlorophenyl)methyl]pyridazin-3-one?
The InChIKey is NEPTUYIPXFLYIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl3F2N2O/c1-7-10(14(2,18)19)5-20-21(13(7)22)6-8-3-9(15)4-11(16)12(8)17/h3-5H,6H2,1-2H3.
What are the key properties of 5-(1,1-difluoroethyl)-4-methyl-2-[(2,3,5-trichlorophenyl)methyl]pyridazin-3-one?
5-(1,1-difluoroethyl)-4-methyl-2-[(2,3,5-trichlorophenyl)methyl]pyridazin-3-one has a molecular weight of 367.61 g/mol, XLogP of 4.67, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,1-difluoroethyl)-4-methyl-2-[(2,3,5-trichlorophenyl)methyl]pyridazin-3-one is sourced from PubChem (CID 18406416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).