benzyl-[(1S)-2,2,2-trichloro-1-(2-methylpropanoylamino)ethyl]azanium

C13H18Cl3N2O+ — CID 7024507

IUPACbenzyl-[(1S)-2,2,2-trichloro-1-(2-methylpropanoylamino)ethyl]azanium
SMILESCC(C)C(=O)N[C@@H]([NH2+]Cc1ccccc1)C(Cl)(Cl)Cl
InChIInChI=1S/C13H17Cl3N2O/c1-9(2)11(19)18-12(13(14,15)16)17-8-10-6-4-3-5-7-10/h3-7,9,12,17H,8H2,1-2H3,(H,18,19)/p+1/t12-/m1/s1
InChIKeyPZGYGEDVFTVBLZ-GFCCVEGCSA-O
MW324.66 g/mol
LogP2.22
Rot. Bonds5

About benzyl-[(1S)-2,2,2-trichloro-1-(2-methylpropanoylamino)ethyl]azanium

benzyl-[(1S)-2,2,2-trichloro-1-(2-methylpropanoylamino)ethyl]azanium (PubChem CID 7024507) has the molecular formula C13H18Cl3N2O+ and a molecular weight of 324.66 g/mol. Its IUPAC name is benzyl-[(1S)-2,2,2-trichloro-1-(2-methylpropanoylamino)ethyl]azanium.

Molecular Properties

Compound Namebenzyl-[(1S)-2,2,2-trichloro-1-(2-methylpropanoylamino)ethyl]azanium
PubChem CID7024507
Molecular FormulaC13H18Cl3N2O+
Molecular Weight324.66 g/mol
Exact Mass323.05
IUPAC Namebenzyl-[(1S)-2,2,2-trichloro-1-(2-methylpropanoylamino)ethyl]azanium
SMILESCC(C)C(=O)N[C@@H]([NH2+]Cc1ccccc1)C(Cl)(Cl)Cl
InChIInChI=1S/C13H17Cl3N2O/c1-9(2)11(19)18-12(13(14,15)16)17-8-10-6-4-3-5-7-10/h3-7,9,12,17H,8H2,1-2H3,(H,18,19)/p+1/t12-/m1/s1
InChIKeyPZGYGEDVFTVBLZ-GFCCVEGCSA-O
XLogP2.22
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 ≤ 52.22
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

pyridin-1-ium-3-ylmethyl-[2,2,2-trichloro-1-(2-methylpropanoylamino)ethyl]azanium
CID 4744050
benzyl-[(1R)-1-[[(1R)-1-(benzylazaniumyl)-2,2,2-trichloroethyl]carbamoylamino]-2,2,2-trichloroethyl]azanium
CID 7037245
benzyl-[2,2,2-trichloro-1-[(2-chlorophenyl)methoxycarbonylamino]ethyl]azanium
CID 3468159
propan-2-yl-[(1S)-2,2,2-trichloro-1-[(2-phenylacetyl)amino]ethyl]azanium
CID 7322574
pyridin-3-ylmethyl-[(1S)-2,2,2-trichloro-1-[(4-methylbenzoyl)amino]ethyl]azanium
CID 6961293
benzyl-[2,2,2-tribromo-1-[(4-methylbenzoyl)amino]ethyl]azanium
CID 4225844
ethylbenzene;2-methyl-N-propan-2-ylpropanamide
CID 139213515
3-methoxypropyl-[(1S)-2,2,2-trichloro-1-[(2-phenylacetyl)amino]ethyl]azanium
CID 2129895
2-(2-methylpropanoylamino)-3-phenylpropanoic acid
CID 11118012
furan-2-ylmethyl-[(1S)-2,2,2-trichloro-1-(furan-2-carbonylamino)ethyl]azanium
CID 7081026
benzyl-[(2S)-1-(4-tert-butylanilino)-1-oxopropan-2-yl]azanium
CID 2533830
N-[(2S)-3,3-dimethyl-1-phenylbutan-2-yl]-2-methylpropanamide;3-methylbutan-2-one
CID 158654008

Frequently Asked Questions

What is the IUPAC name of benzyl-[(1S)-2,2,2-trichloro-1-(2-methylpropanoylamino)ethyl]azanium?
The IUPAC name of benzyl-[(1S)-2,2,2-trichloro-1-(2-methylpropanoylamino)ethyl]azanium (CID 7024507) is benzyl-[(1S)-2,2,2-trichloro-1-(2-methylpropanoylamino)ethyl]azanium.
What is the SMILES notation for benzyl-[(1S)-2,2,2-trichloro-1-(2-methylpropanoylamino)ethyl]azanium?
The canonical SMILES for benzyl-[(1S)-2,2,2-trichloro-1-(2-methylpropanoylamino)ethyl]azanium is CC(C)C(=O)N[C@@H]([NH2+]Cc1ccccc1)C(Cl)(Cl)Cl.
What is the InChIKey of benzyl-[(1S)-2,2,2-trichloro-1-(2-methylpropanoylamino)ethyl]azanium?
The InChIKey is PZGYGEDVFTVBLZ-GFCCVEGCSA-O. The full InChI is InChI=1S/C13H17Cl3N2O/c1-9(2)11(19)18-12(13(14,15)16)17-8-10-6-4-3-5-7-10/h3-7,9,12,17H,8H2,1-2H3,(H,18,19)/p+1/t12-/m1/s1.
What are the key properties of benzyl-[(1S)-2,2,2-trichloro-1-(2-methylpropanoylamino)ethyl]azanium?
benzyl-[(1S)-2,2,2-trichloro-1-(2-methylpropanoylamino)ethyl]azanium has a molecular weight of 324.66 g/mol, XLogP of 2.22, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[(1S)-2,2,2-trichloro-1-(2-methylpropanoylamino)ethyl]azanium is sourced from PubChem (CID 7024507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).