methyl-[(1S)-2,2,2-trichloro-1-[(4-methylbenzoyl)amino]ethyl]azanium

C11H14Cl3N2O+ — CID 7452073

IUPACmethyl-[(1S)-2,2,2-trichloro-1-[(4-methylbenzoyl)amino]ethyl]azanium
SMILESC[NH2+][C@H](NC(=O)c1ccc(C)cc1)C(Cl)(Cl)Cl
InChIInChI=1S/C11H13Cl3N2O/c1-7-3-5-8(6-4-7)9(17)16-10(15-2)11(12,13)14/h3-6,10,15H,1-2H3,(H,16,17)/p+1/t10-/m1/s1
InChIKeyMQCXGMPKZOZXRL-SNVBAGLBSA-O
MW296.61 g/mol
LogP1.61
Rot. Bonds3

About methyl-[(1S)-2,2,2-trichloro-1-[(4-methylbenzoyl)amino]ethyl]azanium

methyl-[(1S)-2,2,2-trichloro-1-[(4-methylbenzoyl)amino]ethyl]azanium (PubChem CID 7452073) has the molecular formula C11H14Cl3N2O+ and a molecular weight of 296.61 g/mol. Its IUPAC name is methyl-[(1S)-2,2,2-trichloro-1-[(4-methylbenzoyl)amino]ethyl]azanium.

Molecular Properties

Compound Namemethyl-[(1S)-2,2,2-trichloro-1-[(4-methylbenzoyl)amino]ethyl]azanium
PubChem CID7452073
Molecular FormulaC11H14Cl3N2O+
Molecular Weight296.61 g/mol
Exact Mass295.02
IUPAC Namemethyl-[(1S)-2,2,2-trichloro-1-[(4-methylbenzoyl)amino]ethyl]azanium
SMILESC[NH2+][C@H](NC(=O)c1ccc(C)cc1)C(Cl)(Cl)Cl
InChIInChI=1S/C11H13Cl3N2O/c1-7-3-5-8(6-4-7)9(17)16-10(15-2)11(12,13)14/h3-6,10,15H,1-2H3,(H,16,17)/p+1/t10-/m1/s1
InChIKeyMQCXGMPKZOZXRL-SNVBAGLBSA-O
XLogP1.61
TPSA45.71 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.61
LogP ≤ 51.61
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

propan-2-yl-[(1S)-2,2,2-trichloro-1-[(4-methylbenzoyl)amino]ethyl]azanium
CID 6947071
3-methoxypropyl-[(1R)-2,2,2-trichloro-1-[(4-methylbenzoyl)amino]ethyl]azanium
CID 2131106
4-methyl-N-[(1R)-2,2,2-trichloro-1-(dimethylamino)ethyl]benzamide
CID 904082
furan-2-ylmethyl-[(1S)-2,2,2-trichloro-1-[(4-methylbenzoyl)amino]ethyl]azanium
CID 7188482
pyridin-3-ylmethyl-[2,2,2-trichloro-1-[(4-methylbenzoyl)amino]ethyl]azanium
CID 4751356
pyridin-3-ylmethyl-[(1S)-2,2,2-trichloro-1-[(4-methylbenzoyl)amino]ethyl]azanium
CID 6961293
[(2S)-oxolan-2-yl]methyl-[(1S)-2,2,2-trichloro-1-[(4-methylbenzoyl)amino]ethyl]azanium
CID 7031959
N-[(1R)-1-(tert-butylamino)-2,2,2-trichloroethyl]-4-methylbenzamide
CID 92846944
N-[2,2-dichloro-1-[(4-methylbenzoyl)amino]ethyl]-4-methylbenzamide
CID 1115971
N-[(1S)-1-[(1-amino-2-methylpropylidene)amino]-2,2,2-trichloroethyl]-4-methylbenzamide
CID 11909249
N-[1-[(1-amino-2-methylpropylidene)amino]-2,2,2-trichloroethyl]-4-methylbenzamide
CID 4173727
4-methyl-N-[(1R)-2,2,2-trichloro-1-dimethoxyphosphorylethyl]benzamide
CID 7032006

Frequently Asked Questions

What is the IUPAC name of methyl-[(1S)-2,2,2-trichloro-1-[(4-methylbenzoyl)amino]ethyl]azanium?
The IUPAC name of methyl-[(1S)-2,2,2-trichloro-1-[(4-methylbenzoyl)amino]ethyl]azanium (CID 7452073) is methyl-[(1S)-2,2,2-trichloro-1-[(4-methylbenzoyl)amino]ethyl]azanium.
What is the SMILES notation for methyl-[(1S)-2,2,2-trichloro-1-[(4-methylbenzoyl)amino]ethyl]azanium?
The canonical SMILES for methyl-[(1S)-2,2,2-trichloro-1-[(4-methylbenzoyl)amino]ethyl]azanium is C[NH2+][C@H](NC(=O)c1ccc(C)cc1)C(Cl)(Cl)Cl.
What is the InChIKey of methyl-[(1S)-2,2,2-trichloro-1-[(4-methylbenzoyl)amino]ethyl]azanium?
The InChIKey is MQCXGMPKZOZXRL-SNVBAGLBSA-O. The full InChI is InChI=1S/C11H13Cl3N2O/c1-7-3-5-8(6-4-7)9(17)16-10(15-2)11(12,13)14/h3-6,10,15H,1-2H3,(H,16,17)/p+1/t10-/m1/s1.
What are the key properties of methyl-[(1S)-2,2,2-trichloro-1-[(4-methylbenzoyl)amino]ethyl]azanium?
methyl-[(1S)-2,2,2-trichloro-1-[(4-methylbenzoyl)amino]ethyl]azanium has a molecular weight of 296.61 g/mol, XLogP of 1.61, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[(1S)-2,2,2-trichloro-1-[(4-methylbenzoyl)amino]ethyl]azanium is sourced from PubChem (CID 7452073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).