3-chloro-4-(2,6-difluoro-4-methoxyphenyl)-6-methyl-5-[6-(trifluoromethyl)-3-pyridinyl]pyridazine

C18H11ClF5N3O — CID 87326693

IUPAC3-chloro-4-(2,6-difluoro-4-methoxyphenyl)-6-methyl-5-[6-(trifluoromethyl)-3-pyridinyl]pyridazine
SMILESCOc1cc(F)c(-c2c(Cl)nnc(C)c2-c2ccc(C(F)(F)F)nc2)c(F)c1
InChIInChI=1S/C18H11ClF5N3O/c1-8-14(9-3-4-13(25-7-9)18(22,23)24)16(17(19)27-26-8)15-11(20)5-10(28-2)6-12(15)21/h3-7H,1-2H3
InChIKeyIUGXQMNQEFAZKI-UHFFFAOYSA-N
MW415.75 g/mol
LogP5.47
Rot. Bonds3

About 3-chloro-4-(2,6-difluoro-4-methoxyphenyl)-6-methyl-5-[6-(trifluoromethyl)-3-pyridinyl]pyridazine

3-chloro-4-(2,6-difluoro-4-methoxyphenyl)-6-methyl-5-[6-(trifluoromethyl)-3-pyridinyl]pyridazine (PubChem CID 87326693) has the molecular formula C18H11ClF5N3O and a molecular weight of 415.75 g/mol. Its IUPAC name is 3-chloro-4-(2,6-difluoro-4-methoxyphenyl)-6-methyl-5-[6-(trifluoromethyl)-3-pyridinyl]pyridazine.

Molecular Properties

Compound Name3-chloro-4-(2,6-difluoro-4-methoxyphenyl)-6-methyl-5-[6-(trifluoromethyl)-3-pyridinyl]pyridazine
PubChem CID87326693
Molecular FormulaC18H11ClF5N3O
Molecular Weight415.75 g/mol
Exact Mass415.05
IUPAC Name3-chloro-4-(2,6-difluoro-4-methoxyphenyl)-6-methyl-5-[6-(trifluoromethyl)-3-pyridinyl]pyridazine
SMILESCOc1cc(F)c(-c2c(Cl)nnc(C)c2-c2ccc(C(F)(F)F)nc2)c(F)c1
InChIInChI=1S/C18H11ClF5N3O/c1-8-14(9-3-4-13(25-7-9)18(22,23)24)16(17(19)27-26-8)15-11(20)5-10(28-2)6-12(15)21/h3-7H,1-2H3
InChIKeyIUGXQMNQEFAZKI-UHFFFAOYSA-N
XLogP5.47
TPSA47.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.75
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(2,6-difluoro-4-methoxyphenyl)-6-methyl-5-[6-(trifluoromethyl)-3-pyridinyl]pyridazine?
The IUPAC name of 3-chloro-4-(2,6-difluoro-4-methoxyphenyl)-6-methyl-5-[6-(trifluoromethyl)-3-pyridinyl]pyridazine (CID 87326693) is 3-chloro-4-(2,6-difluoro-4-methoxyphenyl)-6-methyl-5-[6-(trifluoromethyl)-3-pyridinyl]pyridazine.
What is the SMILES notation for 3-chloro-4-(2,6-difluoro-4-methoxyphenyl)-6-methyl-5-[6-(trifluoromethyl)-3-pyridinyl]pyridazine?
The canonical SMILES for 3-chloro-4-(2,6-difluoro-4-methoxyphenyl)-6-methyl-5-[6-(trifluoromethyl)-3-pyridinyl]pyridazine is COc1cc(F)c(-c2c(Cl)nnc(C)c2-c2ccc(C(F)(F)F)nc2)c(F)c1.
What is the InChIKey of 3-chloro-4-(2,6-difluoro-4-methoxyphenyl)-6-methyl-5-[6-(trifluoromethyl)-3-pyridinyl]pyridazine?
The InChIKey is IUGXQMNQEFAZKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClF5N3O/c1-8-14(9-3-4-13(25-7-9)18(22,23)24)16(17(19)27-26-8)15-11(20)5-10(28-2)6-12(15)21/h3-7H,1-2H3.
What are the key properties of 3-chloro-4-(2,6-difluoro-4-methoxyphenyl)-6-methyl-5-[6-(trifluoromethyl)-3-pyridinyl]pyridazine?
3-chloro-4-(2,6-difluoro-4-methoxyphenyl)-6-methyl-5-[6-(trifluoromethyl)-3-pyridinyl]pyridazine has a molecular weight of 415.75 g/mol, XLogP of 5.47, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(2,6-difluoro-4-methoxyphenyl)-6-methyl-5-[6-(trifluoromethyl)-3-pyridinyl]pyridazine is sourced from PubChem (CID 87326693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).