methyl N-[6-[2-(trifluoromethyl)anilino]pyridazin-3-yl]carbamate

C13H11F3N4O2 — CID 113048941

IUPACmethyl N-[6-[2-(trifluoromethyl)anilino]pyridazin-3-yl]carbamate
SMILESCOC(=O)Nc1ccc(Nc2ccccc2C(F)(F)F)nn1
InChIInChI=1S/C13H11F3N4O2/c1-22-12(21)18-11-7-6-10(19-20-11)17-9-5-3-2-4-8(9)13(14,15)16/h2-7H,1H3,(H,17,19)(H,18,20,21)
InChIKeyHJTJUEFIRJOOCY-UHFFFAOYSA-N
MW312.25 g/mol
LogP3.42
Rot. Bonds3

About methyl N-[6-[2-(trifluoromethyl)anilino]pyridazin-3-yl]carbamate

methyl N-[6-[2-(trifluoromethyl)anilino]pyridazin-3-yl]carbamate (PubChem CID 113048941) has the molecular formula C13H11F3N4O2 and a molecular weight of 312.25 g/mol. Its IUPAC name is methyl N-[6-[2-(trifluoromethyl)anilino]pyridazin-3-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[6-[2-(trifluoromethyl)anilino]pyridazin-3-yl]carbamate
PubChem CID113048941
Molecular FormulaC13H11F3N4O2
Molecular Weight312.25 g/mol
Exact Mass312.08
IUPAC Namemethyl N-[6-[2-(trifluoromethyl)anilino]pyridazin-3-yl]carbamate
SMILESCOC(=O)Nc1ccc(Nc2ccccc2C(F)(F)F)nn1
InChIInChI=1S/C13H11F3N4O2/c1-22-12(21)18-11-7-6-10(19-20-11)17-9-5-3-2-4-8(9)13(14,15)16/h2-7H,1H3,(H,17,19)(H,18,20,21)
InChIKeyHJTJUEFIRJOOCY-UHFFFAOYSA-N
XLogP3.42
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.25
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[6-[2-(trifluoromethyl)anilino]pyridazin-3-yl]acetamide
CID 113048912
2-methoxy-N-[6-[2-(trifluoromethyl)anilino]pyridazin-3-yl]benzamide
CID 113048928
N,N-diethyl-6-[2-(trifluoromethyl)anilino]pyridazine-3-carboxamide
CID 109124460
N-[6-(2-tert-butylanilino)pyridazin-3-yl]-2-methylpropanamide
CID 113047079
ethyl N-[6-[2-(trifluoromethyl)anilino]-3-pyridinyl]carbamate
CID 113020178
ethyl N-[5-[2-(trifluoromethyl)anilino]-2-pyridinyl]carbamate
CID 113034834
N-benzyl-N-methyl-6-[2-(trifluoromethyl)anilino]pyridazine-3-carboxamide
CID 109119135
methyl N-[6-(2-tert-butylanilino)-3-pyridinyl]carbamate
CID 113018094
morpholin-4-yl-[6-[2-(trifluoromethyl)anilino]pyridazin-3-yl]methanone
CID 109114740
methyl 2-[[4-[2-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]benzoate
CID 112905463
N-[6-(2-methoxyanilino)pyridazin-3-yl]-2,2-dimethylpropanamide
CID 113048089
ethyl N-[6-(2-methylanilino)pyridazin-3-yl]carbamate
CID 113045640

Frequently Asked Questions

What is the IUPAC name of methyl N-[6-[2-(trifluoromethyl)anilino]pyridazin-3-yl]carbamate?
The IUPAC name of methyl N-[6-[2-(trifluoromethyl)anilino]pyridazin-3-yl]carbamate (CID 113048941) is methyl N-[6-[2-(trifluoromethyl)anilino]pyridazin-3-yl]carbamate.
What is the SMILES notation for methyl N-[6-[2-(trifluoromethyl)anilino]pyridazin-3-yl]carbamate?
The canonical SMILES for methyl N-[6-[2-(trifluoromethyl)anilino]pyridazin-3-yl]carbamate is COC(=O)Nc1ccc(Nc2ccccc2C(F)(F)F)nn1.
What is the InChIKey of methyl N-[6-[2-(trifluoromethyl)anilino]pyridazin-3-yl]carbamate?
The InChIKey is HJTJUEFIRJOOCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N4O2/c1-22-12(21)18-11-7-6-10(19-20-11)17-9-5-3-2-4-8(9)13(14,15)16/h2-7H,1H3,(H,17,19)(H,18,20,21).
What are the key properties of methyl N-[6-[2-(trifluoromethyl)anilino]pyridazin-3-yl]carbamate?
methyl N-[6-[2-(trifluoromethyl)anilino]pyridazin-3-yl]carbamate has a molecular weight of 312.25 g/mol, XLogP of 3.42, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[6-[2-(trifluoromethyl)anilino]pyridazin-3-yl]carbamate is sourced from PubChem (CID 113048941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).