(1R)-1-(4-chlorophenyl)-2,2,2-trifluoro-N-methylethanamine;2-cyclopropyl-5-sulfanylpyridazin-3-one

C16H17ClF3N3OS — CID 172614566

IUPAC(1R)-1-(4-chlorophenyl)-2,2,2-trifluoro-N-methylethanamine;2-cyclopropyl-5-sulfanylpyridazin-3-one
SMILESCN[C@H](c1ccc(Cl)cc1)C(F)(F)F.O=c1cc(S)cnn1C1CC1
InChIInChI=1S/C9H9ClF3N.C7H8N2OS/c1-14-8(9(11,12)13)6-2-4-7(10)5-3-6;10-7-3-6(11)4-8-9(7)5-1-2-5/h2-5,8,14H,1H3;3-5,11H,1-2H2/t8-;/m1./s1
InChIKeyHYPABEAVFYYLEY-DDWIOCJRSA-N
MW391.85 g/mol
LogP4.03
Rot. Bonds3

About (1R)-1-(4-chlorophenyl)-2,2,2-trifluoro-N-methylethanamine;2-cyclopropyl-5-sulfanylpyridazin-3-one

(1R)-1-(4-chlorophenyl)-2,2,2-trifluoro-N-methylethanamine;2-cyclopropyl-5-sulfanylpyridazin-3-one (PubChem CID 172614566) has the molecular formula C16H17ClF3N3OS and a molecular weight of 391.85 g/mol. Its IUPAC name is (1R)-1-(4-chlorophenyl)-2,2,2-trifluoro-N-methylethanamine;2-cyclopropyl-5-sulfanylpyridazin-3-one.

Molecular Properties

Compound Name(1R)-1-(4-chlorophenyl)-2,2,2-trifluoro-N-methylethanamine;2-cyclopropyl-5-sulfanylpyridazin-3-one
PubChem CID172614566
Molecular FormulaC16H17ClF3N3OS
Molecular Weight391.85 g/mol
Exact Mass391.07
IUPAC Name(1R)-1-(4-chlorophenyl)-2,2,2-trifluoro-N-methylethanamine;2-cyclopropyl-5-sulfanylpyridazin-3-one
SMILESCN[C@H](c1ccc(Cl)cc1)C(F)(F)F.O=c1cc(S)cnn1C1CC1
InChIInChI=1S/C9H9ClF3N.C7H8N2OS/c1-14-8(9(11,12)13)6-2-4-7(10)5-3-6;10-7-3-6(11)4-8-9(7)5-1-2-5/h2-5,8,14H,1H3;3-5,11H,1-2H2/t8-;/m1./s1
InChIKeyHYPABEAVFYYLEY-DDWIOCJRSA-N
XLogP4.03
TPSA46.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.85
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(1R)-1-(4-chlorophenyl)-2,2,2-trifluoro-N-methylethanamine;1-(2-methoxyethyl)-5-sulfanylpyridin-2-one
CID 172614733
1-(4-chlorophenyl)-2,2,2-trifluoro-N-methylethanamine;morpholine;propane
CID 172614909
5-sulfanylpyridine-3-carbonitrile;(1R)-2,2,2-trifluoro-N-methyl-1-[4-(trifluoromethyl)phenyl]ethanamine
CID 177189407
8-chloro-N-[(1R)-1-(4-chlorophenyl)-2,2,2-trifluoroethyl]-5-oxo-2,3-dihydro-1H-indolizine-7-sulfonamide
CID 172614428
1-(3-cyclopropylimidazol-4-yl)-2,2,2-trifluoro-N-methylethanamine
CID 66205152
N-[1-(4-chlorophenyl)-2,2,2-trifluoroethyl]-2-(methylsulfamoyl)acetamide
CID 71859695
1-(2,4-dichlorophenyl)-2,2,2-trifluoro-N-methylethanamine
CID 61271013
(2R)-N-[(1S)-1-(4-chlorophenyl)-2,2,2-trifluoroethyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 99698023
(1S)-1-[4-(4-chloro-2,7,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]-2,2,2-trifluoro-N-methylethanamine
CID 176625065
2-methyl-7-[2,2,2-trifluoro-1-(methylamino)ethyl]-4H-isoquinoline-1,3-dione
CID 63095739
2-(4-chlorophenyl)-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-2-phenylacetamide
CID 166244673
3-methyl-6-[2,2,2-trifluoro-1-(methylamino)ethyl]-1,3-benzoxazol-2-one
CID 62273831

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(4-chlorophenyl)-2,2,2-trifluoro-N-methylethanamine;2-cyclopropyl-5-sulfanylpyridazin-3-one?
The IUPAC name of (1R)-1-(4-chlorophenyl)-2,2,2-trifluoro-N-methylethanamine;2-cyclopropyl-5-sulfanylpyridazin-3-one (CID 172614566) is (1R)-1-(4-chlorophenyl)-2,2,2-trifluoro-N-methylethanamine;2-cyclopropyl-5-sulfanylpyridazin-3-one.
What is the SMILES notation for (1R)-1-(4-chlorophenyl)-2,2,2-trifluoro-N-methylethanamine;2-cyclopropyl-5-sulfanylpyridazin-3-one?
The canonical SMILES for (1R)-1-(4-chlorophenyl)-2,2,2-trifluoro-N-methylethanamine;2-cyclopropyl-5-sulfanylpyridazin-3-one is CN[C@H](c1ccc(Cl)cc1)C(F)(F)F.O=c1cc(S)cnn1C1CC1.
What is the InChIKey of (1R)-1-(4-chlorophenyl)-2,2,2-trifluoro-N-methylethanamine;2-cyclopropyl-5-sulfanylpyridazin-3-one?
The InChIKey is HYPABEAVFYYLEY-DDWIOCJRSA-N. The full InChI is InChI=1S/C9H9ClF3N.C7H8N2OS/c1-14-8(9(11,12)13)6-2-4-7(10)5-3-6;10-7-3-6(11)4-8-9(7)5-1-2-5/h2-5,8,14H,1H3;3-5,11H,1-2H2/t8-;/m1./s1.
What are the key properties of (1R)-1-(4-chlorophenyl)-2,2,2-trifluoro-N-methylethanamine;2-cyclopropyl-5-sulfanylpyridazin-3-one?
(1R)-1-(4-chlorophenyl)-2,2,2-trifluoro-N-methylethanamine;2-cyclopropyl-5-sulfanylpyridazin-3-one has a molecular weight of 391.85 g/mol, XLogP of 4.03, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(4-chlorophenyl)-2,2,2-trifluoro-N-methylethanamine;2-cyclopropyl-5-sulfanylpyridazin-3-one is sourced from PubChem (CID 172614566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).