[6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] 2-fluoro-3-(trifluoromethyl)benzoate

C22H15ClF4N2O3 — CID 23013932

IUPAC[6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] 2-fluoro-3-(trifluoromethyl)benzoate
SMILESCc1cccc(C2CC2)c1Oc1nnc(Cl)cc1OC(=O)c1cccc(C(F)(F)F)c1F
InChIInChI=1S/C22H15ClF4N2O3/c1-11-4-2-5-13(12-8-9-12)19(11)32-20-16(10-17(23)28-29-20)31-21(30)14-6-3-7-15(18(14)24)22(25,26)27/h2-7,10,12H,8-9H2,1H3
InChIKeyKXVJUWFYEYDTOD-UHFFFAOYSA-N
MW466.82 g/mol
LogP6.49
Rot. Bonds5

About [6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] 2-fluoro-3-(trifluoromethyl)benzoate

[6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] 2-fluoro-3-(trifluoromethyl)benzoate (PubChem CID 23013932) has the molecular formula C22H15ClF4N2O3 and a molecular weight of 466.82 g/mol. Its IUPAC name is [6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] 2-fluoro-3-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] 2-fluoro-3-(trifluoromethyl)benzoate
PubChem CID23013932
Molecular FormulaC22H15ClF4N2O3
Molecular Weight466.82 g/mol
Exact Mass466.07
IUPAC Name[6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] 2-fluoro-3-(trifluoromethyl)benzoate
SMILESCc1cccc(C2CC2)c1Oc1nnc(Cl)cc1OC(=O)c1cccc(C(F)(F)F)c1F
InChIInChI=1S/C22H15ClF4N2O3/c1-11-4-2-5-13(12-8-9-12)19(11)32-20-16(10-17(23)28-29-20)31-21(30)14-6-3-7-15(18(14)24)22(25,26)27/h2-7,10,12H,8-9H2,1H3
InChIKeyKXVJUWFYEYDTOD-UHFFFAOYSA-N
XLogP6.49
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.82
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] 2-fluoro-3-(trifluoromethyl)benzoate?
The IUPAC name of [6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] 2-fluoro-3-(trifluoromethyl)benzoate (CID 23013932) is [6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] 2-fluoro-3-(trifluoromethyl)benzoate.
What is the SMILES notation for [6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] 2-fluoro-3-(trifluoromethyl)benzoate?
The canonical SMILES for [6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] 2-fluoro-3-(trifluoromethyl)benzoate is Cc1cccc(C2CC2)c1Oc1nnc(Cl)cc1OC(=O)c1cccc(C(F)(F)F)c1F.
What is the InChIKey of [6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] 2-fluoro-3-(trifluoromethyl)benzoate?
The InChIKey is KXVJUWFYEYDTOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClF4N2O3/c1-11-4-2-5-13(12-8-9-12)19(11)32-20-16(10-17(23)28-29-20)31-21(30)14-6-3-7-15(18(14)24)22(25,26)27/h2-7,10,12H,8-9H2,1H3.
What are the key properties of [6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] 2-fluoro-3-(trifluoromethyl)benzoate?
[6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] 2-fluoro-3-(trifluoromethyl)benzoate has a molecular weight of 466.82 g/mol, XLogP of 6.49, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] 2-fluoro-3-(trifluoromethyl)benzoate is sourced from PubChem (CID 23013932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).