1-(4-chlorophenyl)-2,2,2-trifluoro-N-methyl-N-pyridazin-3-ylsulfanylethanamine

C13H11ClF3N3S — CID 168899197

IUPAC1-(4-chlorophenyl)-2,2,2-trifluoro-N-methyl-N-pyridazin-3-ylsulfanylethanamine
SMILESCN(Sc1cccnn1)C(c1ccc(Cl)cc1)C(F)(F)F
InChIInChI=1S/C13H11ClF3N3S/c1-20(21-11-3-2-8-18-19-11)12(13(15,16)17)9-4-6-10(14)7-5-9/h2-8,12H,1H3
InChIKeyCMNUBWORAJUDEV-UHFFFAOYSA-N
MW333.77 g/mol
LogP4.37
Rot. Bonds4

About 1-(4-chlorophenyl)-2,2,2-trifluoro-N-methyl-N-pyridazin-3-ylsulfanylethanamine

1-(4-chlorophenyl)-2,2,2-trifluoro-N-methyl-N-pyridazin-3-ylsulfanylethanamine (PubChem CID 168899197) has the molecular formula C13H11ClF3N3S and a molecular weight of 333.77 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2,2,2-trifluoro-N-methyl-N-pyridazin-3-ylsulfanylethanamine.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2,2,2-trifluoro-N-methyl-N-pyridazin-3-ylsulfanylethanamine
PubChem CID168899197
Molecular FormulaC13H11ClF3N3S
Molecular Weight333.77 g/mol
Exact Mass333.03
IUPAC Name1-(4-chlorophenyl)-2,2,2-trifluoro-N-methyl-N-pyridazin-3-ylsulfanylethanamine
SMILESCN(Sc1cccnn1)C(c1ccc(Cl)cc1)C(F)(F)F
InChIInChI=1S/C13H11ClF3N3S/c1-20(21-11-3-2-8-18-19-11)12(13(15,16)17)9-4-6-10(14)7-5-9/h2-8,12H,1H3
InChIKeyCMNUBWORAJUDEV-UHFFFAOYSA-N
XLogP4.37
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.77
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(1R)-1-(4-chlorophenyl)-2,2,2-trifluoroethyl]-N-methylpyridazine-3-sulfonamide
CID 169932571
6-chloro-N-[(1R)-1-(4-chlorophenyl)-2,2,2-trifluoroethyl]-N-methylpyridazine-3-sulfonamide
CID 172216135
N-[1-(4-chlorophenyl)-1,2,2-trifluoroethyl]-N-methylpyridazine-3-sulfonamide
CID 175581064
6-chloro-N-[1-(4-chlorophenyl)-1,2,2-trifluoroethyl]-N-methylpyridazine-3-sulfonamide
CID 175581319
N-[1-(4-chlorophenyl)-2,2,2-trifluoroethyl]-N-methylpyridazine-3-sulfonamide
CID 175901472
US20250115569, Example 209
CID 176509412
N-[(4-chloro-2-fluorophenyl)-pyridazin-4-ylmethyl]propan-1-amine
CID 105173670
2-(4-chloro-2-fluorophenyl)-N-ethyl-1-pyridazin-4-ylethanamine
CID 105190371
N-[2-(4-chloro-2-fluorophenyl)-1-pyridazin-4-ylethyl]propan-1-amine
CID 105190444
2-(4-chloro-3-fluorophenyl)-N-ethyl-1-pyridazin-4-ylethanamine
CID 107891807
N-[2-(4-chloro-3-fluorophenyl)-1-pyridazin-4-ylethyl]propan-1-amine
CID 107892246
2-(4-chloro-3-fluorophenyl)-N-methyl-1-pyridazin-4-ylethanamine
CID 107892247

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-2,2,2-trifluoro-N-methyl-N-pyridazin-3-ylsulfanylethanamine?
The IUPAC name of 1-(4-chlorophenyl)-2,2,2-trifluoro-N-methyl-N-pyridazin-3-ylsulfanylethanamine (CID 168899197) is 1-(4-chlorophenyl)-2,2,2-trifluoro-N-methyl-N-pyridazin-3-ylsulfanylethanamine.
What is the SMILES notation for 1-(4-chlorophenyl)-2,2,2-trifluoro-N-methyl-N-pyridazin-3-ylsulfanylethanamine?
The canonical SMILES for 1-(4-chlorophenyl)-2,2,2-trifluoro-N-methyl-N-pyridazin-3-ylsulfanylethanamine is CN(Sc1cccnn1)C(c1ccc(Cl)cc1)C(F)(F)F.
What is the InChIKey of 1-(4-chlorophenyl)-2,2,2-trifluoro-N-methyl-N-pyridazin-3-ylsulfanylethanamine?
The InChIKey is CMNUBWORAJUDEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClF3N3S/c1-20(21-11-3-2-8-18-19-11)12(13(15,16)17)9-4-6-10(14)7-5-9/h2-8,12H,1H3.
What are the key properties of 1-(4-chlorophenyl)-2,2,2-trifluoro-N-methyl-N-pyridazin-3-ylsulfanylethanamine?
1-(4-chlorophenyl)-2,2,2-trifluoro-N-methyl-N-pyridazin-3-ylsulfanylethanamine has a molecular weight of 333.77 g/mol, XLogP of 4.37, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-2,2,2-trifluoro-N-methyl-N-pyridazin-3-ylsulfanylethanamine is sourced from PubChem (CID 168899197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).