methyl 6-[4-(trifluoromethyl)phenyl]pyridazine-3-carboxylate

C13H9F3N2O2 — CID 67072130

IUPACmethyl 6-[4-(trifluoromethyl)phenyl]pyridazine-3-carboxylate
SMILESCOC(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)nn1
InChIInChI=1S/C13H9F3N2O2/c1-20-12(19)11-7-6-10(17-18-11)8-2-4-9(5-3-8)13(14,15)16/h2-7H,1H3
InChIKeyPQNPGIRBPHUGPG-UHFFFAOYSA-N
MW282.22 g/mol
LogP2.95
Rot. Bonds2

About methyl 6-[4-(trifluoromethyl)phenyl]pyridazine-3-carboxylate

methyl 6-[4-(trifluoromethyl)phenyl]pyridazine-3-carboxylate (PubChem CID 67072130) has the molecular formula C13H9F3N2O2 and a molecular weight of 282.22 g/mol. Its IUPAC name is methyl 6-[4-(trifluoromethyl)phenyl]pyridazine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[4-(trifluoromethyl)phenyl]pyridazine-3-carboxylate
PubChem CID67072130
Molecular FormulaC13H9F3N2O2
Molecular Weight282.22 g/mol
Exact Mass282.06
IUPAC Namemethyl 6-[4-(trifluoromethyl)phenyl]pyridazine-3-carboxylate
SMILESCOC(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)nn1
InChIInChI=1S/C13H9F3N2O2/c1-20-12(19)11-7-6-10(17-18-11)8-2-4-9(5-3-8)13(14,15)16/h2-7H,1H3
InChIKeyPQNPGIRBPHUGPG-UHFFFAOYSA-N
XLogP2.95
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.22
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylate
CID 117222258
methyl 2,6-bis[4-(trifluoromethyl)phenyl]pyridine-4-carboxylate
CID 134634052
methyl 2-fluoro-6-[4-(trifluoromethyl)phenyl]pyridine-4-carboxylate
CID 133089873
methyl 6-(trifluoromethyl)quinoline-2-carboxylate
CID 82245392
ethane;methyl 5-(trifluoromethyl)pyridine-2-carboxylate;2-[5-(trifluoromethyl)-2-pyridinyl]propan-2-ol
CID 163274429
methyl 5-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxylate
CID 54540338
methyl 5-(6-methoxycarbonyl-3-pyridinyl)pyridine-2-carboxylate
CID 46738787
methyl 1-hydroxy-5-[4-(trifluoromethyl)phenyl]indole-2-carboxylate
CID 162538485
N-methoxy-N-methyl-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide;methyl 2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxylate
CID 87417548
methyl 3-methyl-2-[4-(trifluoromethyl)phenyl]imidazole-4-carboxylate
CID 44818303
methyl 4,5-difluoro-2-[4-(trifluoromethyl)phenyl]benzoate
CID 118835382
methyl (2S)-2-amino-2-[4-[4-(trifluoromethyl)phenyl]phenyl]acetate
CID 171211560

Frequently Asked Questions

What is the IUPAC name of methyl 6-[4-(trifluoromethyl)phenyl]pyridazine-3-carboxylate?
The IUPAC name of methyl 6-[4-(trifluoromethyl)phenyl]pyridazine-3-carboxylate (CID 67072130) is methyl 6-[4-(trifluoromethyl)phenyl]pyridazine-3-carboxylate.
What is the SMILES notation for methyl 6-[4-(trifluoromethyl)phenyl]pyridazine-3-carboxylate?
The canonical SMILES for methyl 6-[4-(trifluoromethyl)phenyl]pyridazine-3-carboxylate is COC(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)nn1.
What is the InChIKey of methyl 6-[4-(trifluoromethyl)phenyl]pyridazine-3-carboxylate?
The InChIKey is PQNPGIRBPHUGPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3N2O2/c1-20-12(19)11-7-6-10(17-18-11)8-2-4-9(5-3-8)13(14,15)16/h2-7H,1H3.
What are the key properties of methyl 6-[4-(trifluoromethyl)phenyl]pyridazine-3-carboxylate?
methyl 6-[4-(trifluoromethyl)phenyl]pyridazine-3-carboxylate has a molecular weight of 282.22 g/mol, XLogP of 2.95, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[4-(trifluoromethyl)phenyl]pyridazine-3-carboxylate is sourced from PubChem (CID 67072130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).