3-butan-2-yl-6-(2-chloro-6-fluorophenoxy)-4-ethylpyridazine

C16H18ClFN2O — CID 134545401

IUPAC3-butan-2-yl-6-(2-chloro-6-fluorophenoxy)-4-ethylpyridazine
SMILESCCc1cc(Oc2c(F)cccc2Cl)nnc1C(C)CC
InChIInChI=1S/C16H18ClFN2O/c1-4-10(3)15-11(5-2)9-14(19-20-15)21-16-12(17)7-6-8-13(16)18/h6-10H,4-5H2,1-3H3
InChIKeyDRFYESZBLKPYOL-UHFFFAOYSA-N
MW308.78 g/mol
LogP5.14
Rot. Bonds5

About 3-butan-2-yl-6-(2-chloro-6-fluorophenoxy)-4-ethylpyridazine

3-butan-2-yl-6-(2-chloro-6-fluorophenoxy)-4-ethylpyridazine (PubChem CID 134545401) has the molecular formula C16H18ClFN2O and a molecular weight of 308.78 g/mol. Its IUPAC name is 3-butan-2-yl-6-(2-chloro-6-fluorophenoxy)-4-ethylpyridazine.

Molecular Properties

Compound Name3-butan-2-yl-6-(2-chloro-6-fluorophenoxy)-4-ethylpyridazine
PubChem CID134545401
Molecular FormulaC16H18ClFN2O
Molecular Weight308.78 g/mol
Exact Mass308.11
IUPAC Name3-butan-2-yl-6-(2-chloro-6-fluorophenoxy)-4-ethylpyridazine
SMILESCCc1cc(Oc2c(F)cccc2Cl)nnc1C(C)CC
InChIInChI=1S/C16H18ClFN2O/c1-4-10(3)15-11(5-2)9-14(19-20-15)21-16-12(17)7-6-8-13(16)18/h6-10H,4-5H2,1-3H3
InChIKeyDRFYESZBLKPYOL-UHFFFAOYSA-N
XLogP5.14
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.78
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-6-(2-chloro-6-fluorophenoxy)-4-ethylpyridazine?
The IUPAC name of 3-butan-2-yl-6-(2-chloro-6-fluorophenoxy)-4-ethylpyridazine (CID 134545401) is 3-butan-2-yl-6-(2-chloro-6-fluorophenoxy)-4-ethylpyridazine.
What is the SMILES notation for 3-butan-2-yl-6-(2-chloro-6-fluorophenoxy)-4-ethylpyridazine?
The canonical SMILES for 3-butan-2-yl-6-(2-chloro-6-fluorophenoxy)-4-ethylpyridazine is CCc1cc(Oc2c(F)cccc2Cl)nnc1C(C)CC.
What is the InChIKey of 3-butan-2-yl-6-(2-chloro-6-fluorophenoxy)-4-ethylpyridazine?
The InChIKey is DRFYESZBLKPYOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClFN2O/c1-4-10(3)15-11(5-2)9-14(19-20-15)21-16-12(17)7-6-8-13(16)18/h6-10H,4-5H2,1-3H3.
What are the key properties of 3-butan-2-yl-6-(2-chloro-6-fluorophenoxy)-4-ethylpyridazine?
3-butan-2-yl-6-(2-chloro-6-fluorophenoxy)-4-ethylpyridazine has a molecular weight of 308.78 g/mol, XLogP of 5.14, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-6-(2-chloro-6-fluorophenoxy)-4-ethylpyridazine is sourced from PubChem (CID 134545401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).