N-(pyridazin-3-ylmethyl)-1-[4-(trifluoromethylsulfanyl)phenyl]methanamine

C13H12F3N3S — CID 106834163

IUPACN-(pyridazin-3-ylmethyl)-1-[4-(trifluoromethylsulfanyl)phenyl]methanamine
SMILESFC(F)(F)Sc1ccc(CNCc2cccnn2)cc1
InChIInChI=1S/C13H12F3N3S/c14-13(15,16)20-12-5-3-10(4-6-12)8-17-9-11-2-1-7-18-19-11/h1-7,17H,8-9H2
InChIKeyUYWHYEVLMDKPNQ-UHFFFAOYSA-N
MW299.32 g/mol
LogP3.38
Rot. Bonds5

About N-(pyridazin-3-ylmethyl)-1-[4-(trifluoromethylsulfanyl)phenyl]methanamine

N-(pyridazin-3-ylmethyl)-1-[4-(trifluoromethylsulfanyl)phenyl]methanamine (PubChem CID 106834163) has the molecular formula C13H12F3N3S and a molecular weight of 299.32 g/mol. Its IUPAC name is N-(pyridazin-3-ylmethyl)-1-[4-(trifluoromethylsulfanyl)phenyl]methanamine.

Molecular Properties

Compound NameN-(pyridazin-3-ylmethyl)-1-[4-(trifluoromethylsulfanyl)phenyl]methanamine
PubChem CID106834163
Molecular FormulaC13H12F3N3S
Molecular Weight299.32 g/mol
Exact Mass299.07
IUPAC NameN-(pyridazin-3-ylmethyl)-1-[4-(trifluoromethylsulfanyl)phenyl]methanamine
SMILESFC(F)(F)Sc1ccc(CNCc2cccnn2)cc1
InChIInChI=1S/C13H12F3N3S/c14-13(15,16)20-12-5-3-10(4-6-12)8-17-9-11-2-1-7-18-19-11/h1-7,17H,8-9H2
InChIKeyUYWHYEVLMDKPNQ-UHFFFAOYSA-N
XLogP3.38
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.32
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(pyridazin-3-ylmethyl)-1-[4-(trifluoromethylsulfanyl)phenyl]methanamine?
The IUPAC name of N-(pyridazin-3-ylmethyl)-1-[4-(trifluoromethylsulfanyl)phenyl]methanamine (CID 106834163) is N-(pyridazin-3-ylmethyl)-1-[4-(trifluoromethylsulfanyl)phenyl]methanamine.
What is the SMILES notation for N-(pyridazin-3-ylmethyl)-1-[4-(trifluoromethylsulfanyl)phenyl]methanamine?
The canonical SMILES for N-(pyridazin-3-ylmethyl)-1-[4-(trifluoromethylsulfanyl)phenyl]methanamine is FC(F)(F)Sc1ccc(CNCc2cccnn2)cc1.
What is the InChIKey of N-(pyridazin-3-ylmethyl)-1-[4-(trifluoromethylsulfanyl)phenyl]methanamine?
The InChIKey is UYWHYEVLMDKPNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N3S/c14-13(15,16)20-12-5-3-10(4-6-12)8-17-9-11-2-1-7-18-19-11/h1-7,17H,8-9H2.
What are the key properties of N-(pyridazin-3-ylmethyl)-1-[4-(trifluoromethylsulfanyl)phenyl]methanamine?
N-(pyridazin-3-ylmethyl)-1-[4-(trifluoromethylsulfanyl)phenyl]methanamine has a molecular weight of 299.32 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(pyridazin-3-ylmethyl)-1-[4-(trifluoromethylsulfanyl)phenyl]methanamine is sourced from PubChem (CID 106834163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).