[(1S)-1-(2-chlorophenyl)ethyl]-[2-(4-fluoroanilino)-2-oxoethyl]-methylazanium

C17H19ClFN2O+ — CID 9253058

IUPAC[(1S)-1-(2-chlorophenyl)ethyl]-[2-(4-fluoroanilino)-2-oxoethyl]-methylazanium
SMILESC[C@@H](c1ccccc1Cl)[NH+](C)CC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C17H18ClFN2O/c1-12(15-5-3-4-6-16(15)18)21(2)11-17(22)20-14-9-7-13(19)8-10-14/h3-10,12H,11H2,1-2H3,(H,20,22)/p+1/t12-/m0/s1
InChIKeyRJYRURSDFPURET-LBPRGKRZSA-O
MW321.80 g/mol
LogP2.69
Rot. Bonds5

About [(1S)-1-(2-chlorophenyl)ethyl]-[2-(4-fluoroanilino)-2-oxoethyl]-methylazanium

[(1S)-1-(2-chlorophenyl)ethyl]-[2-(4-fluoroanilino)-2-oxoethyl]-methylazanium (PubChem CID 9253058) has the molecular formula C17H19ClFN2O+ and a molecular weight of 321.80 g/mol. Its IUPAC name is [(1S)-1-(2-chlorophenyl)ethyl]-[2-(4-fluoroanilino)-2-oxoethyl]-methylazanium.

Molecular Properties

Compound Name[(1S)-1-(2-chlorophenyl)ethyl]-[2-(4-fluoroanilino)-2-oxoethyl]-methylazanium
PubChem CID9253058
Molecular FormulaC17H19ClFN2O+
Molecular Weight321.80 g/mol
Exact Mass321.12
IUPAC Name[(1S)-1-(2-chlorophenyl)ethyl]-[2-(4-fluoroanilino)-2-oxoethyl]-methylazanium
SMILESC[C@@H](c1ccccc1Cl)[NH+](C)CC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C17H18ClFN2O/c1-12(15-5-3-4-6-16(15)18)21(2)11-17(22)20-14-9-7-13(19)8-10-14/h3-10,12H,11H2,1-2H3,(H,20,22)/p+1/t12-/m0/s1
InChIKeyRJYRURSDFPURET-LBPRGKRZSA-O
XLogP2.69
TPSA33.54 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.80
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

2-[1-(2-chlorophenyl)ethylamino]-N-(4-fluorophenyl)acetamide
CID 51171749
2-[[(1S)-1-(2-chlorophenyl)ethyl]-methylamino]-N-(4-fluorophenyl)acetamide
CID 9253059
[(1S)-1-(2-chlorophenyl)ethyl]-[2-(2,3-dimethylanilino)-2-oxoethyl]-methylazanium
CID 9287664
[(2S)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl]-[2-(4-fluoroanilino)-2-oxoethyl]-methylazanium
CID 9252911
(2,3-dichlorophenyl)methyl-[2-(4-fluoroanilino)-2-oxoethyl]-methylazanium
CID 9039568
[(2S)-1-[benzyl(ethyl)amino]-1-oxopropan-2-yl]-[2-(4-fluoroanilino)-2-oxoethyl]-methylazanium
CID 9252927
[2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl]-[2-(4-fluoroanilino)-2-oxoethyl]-methylazanium
CID 9253002
N-(4-fluorophenyl)-N'-(2-propan-2-ylphenyl)propanediamide
CID 108954266
[2-(4-acetamidoanilino)-2-oxoethyl]-[2-(4-fluoroanilino)-2-oxoethyl]-methylazanium
CID 9253430
[2-(4-fluoroanilino)-2-oxoethyl]-methyl-[(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]azanium
CID 9252974
[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl]-methylazanium
CID 9048484
[(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl]-[2-(4-fluoroanilino)-2-oxoethyl]-methylazanium
CID 9040937

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(2-chlorophenyl)ethyl]-[2-(4-fluoroanilino)-2-oxoethyl]-methylazanium?
The IUPAC name of [(1S)-1-(2-chlorophenyl)ethyl]-[2-(4-fluoroanilino)-2-oxoethyl]-methylazanium (CID 9253058) is [(1S)-1-(2-chlorophenyl)ethyl]-[2-(4-fluoroanilino)-2-oxoethyl]-methylazanium.
What is the SMILES notation for [(1S)-1-(2-chlorophenyl)ethyl]-[2-(4-fluoroanilino)-2-oxoethyl]-methylazanium?
The canonical SMILES for [(1S)-1-(2-chlorophenyl)ethyl]-[2-(4-fluoroanilino)-2-oxoethyl]-methylazanium is C[C@@H](c1ccccc1Cl)[NH+](C)CC(=O)Nc1ccc(F)cc1.
What is the InChIKey of [(1S)-1-(2-chlorophenyl)ethyl]-[2-(4-fluoroanilino)-2-oxoethyl]-methylazanium?
The InChIKey is RJYRURSDFPURET-LBPRGKRZSA-O. The full InChI is InChI=1S/C17H18ClFN2O/c1-12(15-5-3-4-6-16(15)18)21(2)11-17(22)20-14-9-7-13(19)8-10-14/h3-10,12H,11H2,1-2H3,(H,20,22)/p+1/t12-/m0/s1.
What are the key properties of [(1S)-1-(2-chlorophenyl)ethyl]-[2-(4-fluoroanilino)-2-oxoethyl]-methylazanium?
[(1S)-1-(2-chlorophenyl)ethyl]-[2-(4-fluoroanilino)-2-oxoethyl]-methylazanium has a molecular weight of 321.80 g/mol, XLogP of 2.69, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(2-chlorophenyl)ethyl]-[2-(4-fluoroanilino)-2-oxoethyl]-methylazanium is sourced from PubChem (CID 9253058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).