propan-2-yl-[(1S)-2,2,2-trichloro-1-[(2-phenylacetyl)amino]ethyl]azanium

C13H18Cl3N2O+ — CID 7322574

IUPACpropan-2-yl-[(1S)-2,2,2-trichloro-1-[(2-phenylacetyl)amino]ethyl]azanium
SMILESCC(C)[NH2+][C@H](NC(=O)Cc1ccccc1)C(Cl)(Cl)Cl
InChIInChI=1S/C13H17Cl3N2O/c1-9(2)17-12(13(14,15)16)18-11(19)8-10-6-4-3-5-7-10/h3-7,9,12,17H,8H2,1-2H3,(H,18,19)/p+1/t12-/m1/s1
InChIKeyRVRIAONMWINUPS-GFCCVEGCSA-O
MW324.66 g/mol
LogP2.01
Rot. Bonds5

About propan-2-yl-[(1S)-2,2,2-trichloro-1-[(2-phenylacetyl)amino]ethyl]azanium

propan-2-yl-[(1S)-2,2,2-trichloro-1-[(2-phenylacetyl)amino]ethyl]azanium (PubChem CID 7322574) has the molecular formula C13H18Cl3N2O+ and a molecular weight of 324.66 g/mol. Its IUPAC name is propan-2-yl-[(1S)-2,2,2-trichloro-1-[(2-phenylacetyl)amino]ethyl]azanium.

Molecular Properties

Compound Namepropan-2-yl-[(1S)-2,2,2-trichloro-1-[(2-phenylacetyl)amino]ethyl]azanium
PubChem CID7322574
Molecular FormulaC13H18Cl3N2O+
Molecular Weight324.66 g/mol
Exact Mass323.05
IUPAC Namepropan-2-yl-[(1S)-2,2,2-trichloro-1-[(2-phenylacetyl)amino]ethyl]azanium
SMILESCC(C)[NH2+][C@H](NC(=O)Cc1ccccc1)C(Cl)(Cl)Cl
InChIInChI=1S/C13H17Cl3N2O/c1-9(2)17-12(13(14,15)16)18-11(19)8-10-6-4-3-5-7-10/h3-7,9,12,17H,8H2,1-2H3,(H,18,19)/p+1/t12-/m1/s1
InChIKeyRVRIAONMWINUPS-GFCCVEGCSA-O
XLogP2.01
TPSA45.71 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.66
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-methoxypropyl-[(1S)-2,2,2-trichloro-1-[(2-phenylacetyl)amino]ethyl]azanium
CID 2129895
N-[(2R)-3,3-dimethylbutan-2-yl]-2-phenylacetamide
CID 42561776
benzyl-[(1S)-2,2,2-trichloro-1-(2-methylpropanoylamino)ethyl]azanium
CID 7024507
propan-2-yl-[(1S)-2,2,2-trichloro-1-[(4-methylbenzoyl)amino]ethyl]azanium
CID 6947071
(2S)-2-[(2-phenylacetyl)amino]propanamide
CID 15719285
(2R)-2-[(2-phenylacetyl)amino]propanamide
CID 15719286
[(2S)-oxolan-2-yl]methyl-[(1R)-2,2,2-trichloro-1-[(2-phenylacetyl)amino]ethyl]azanium
CID 7378457
N-(1-cyanoethyl)-2-phenylacetamide
CID 61120840
N-[1-(4-ethylphenyl)ethyl]-2-phenylacetamide
CID 2854113
N-[(1S)-1-(4-fluorophenyl)ethyl]-2-phenylacetamide
CID 2713141
2-phenyl-N-(2,2,2-tribromo-1-hydroxyethyl)acetamide
CID 117066138
N-(1-methoxy-2-methylpropyl)-2-phenylacetamide
CID 58769252

Frequently Asked Questions

What is the IUPAC name of propan-2-yl-[(1S)-2,2,2-trichloro-1-[(2-phenylacetyl)amino]ethyl]azanium?
The IUPAC name of propan-2-yl-[(1S)-2,2,2-trichloro-1-[(2-phenylacetyl)amino]ethyl]azanium (CID 7322574) is propan-2-yl-[(1S)-2,2,2-trichloro-1-[(2-phenylacetyl)amino]ethyl]azanium.
What is the SMILES notation for propan-2-yl-[(1S)-2,2,2-trichloro-1-[(2-phenylacetyl)amino]ethyl]azanium?
The canonical SMILES for propan-2-yl-[(1S)-2,2,2-trichloro-1-[(2-phenylacetyl)amino]ethyl]azanium is CC(C)[NH2+][C@H](NC(=O)Cc1ccccc1)C(Cl)(Cl)Cl.
What is the InChIKey of propan-2-yl-[(1S)-2,2,2-trichloro-1-[(2-phenylacetyl)amino]ethyl]azanium?
The InChIKey is RVRIAONMWINUPS-GFCCVEGCSA-O. The full InChI is InChI=1S/C13H17Cl3N2O/c1-9(2)17-12(13(14,15)16)18-11(19)8-10-6-4-3-5-7-10/h3-7,9,12,17H,8H2,1-2H3,(H,18,19)/p+1/t12-/m1/s1.
What are the key properties of propan-2-yl-[(1S)-2,2,2-trichloro-1-[(2-phenylacetyl)amino]ethyl]azanium?
propan-2-yl-[(1S)-2,2,2-trichloro-1-[(2-phenylacetyl)amino]ethyl]azanium has a molecular weight of 324.66 g/mol, XLogP of 2.01, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl-[(1S)-2,2,2-trichloro-1-[(2-phenylacetyl)amino]ethyl]azanium is sourced from PubChem (CID 7322574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).