[N'-(2,2,2-trichloroethoxycarbonyl)carbamimidoyl] 2,2-dimethylpropanimidate

C9H14Cl3N3O3 — CID 123394028

IUPAC[N'-(2,2,2-trichloroethoxycarbonyl)carbamimidoyl] 2,2-dimethylpropanimidate
SMILES[H]/N=C(\OC(N)=NC(=O)OCC(Cl)(Cl)Cl)C(C)(C)C
InChIInChI=1S/C9H14Cl3N3O3/c1-8(2,3)5(13)18-6(14)15-7(16)17-4-9(10,11)12/h13H,4H2,1-3H3,(H2,14,15,16)/b13-5-
InChIKeyHZZYWIWGYVEAGV-ACAGNQJTSA-N
MW318.59 g/mol
LogP2.85
Rot. Bonds1

About [N'-(2,2,2-trichloroethoxycarbonyl)carbamimidoyl] 2,2-dimethylpropanimidate

[N'-(2,2,2-trichloroethoxycarbonyl)carbamimidoyl] 2,2-dimethylpropanimidate (PubChem CID 123394028) has the molecular formula C9H14Cl3N3O3 and a molecular weight of 318.59 g/mol. Its IUPAC name is [N'-(2,2,2-trichloroethoxycarbonyl)carbamimidoyl] 2,2-dimethylpropanimidate.

Molecular Properties

Compound Name[N'-(2,2,2-trichloroethoxycarbonyl)carbamimidoyl] 2,2-dimethylpropanimidate
PubChem CID123394028
Molecular FormulaC9H14Cl3N3O3
Molecular Weight318.59 g/mol
Exact Mass317.01
IUPAC Name[N'-(2,2,2-trichloroethoxycarbonyl)carbamimidoyl] 2,2-dimethylpropanimidate
SMILES[H]/N=C(\OC(N)=NC(=O)OCC(Cl)(Cl)Cl)C(C)(C)C
InChIInChI=1S/C9H14Cl3N3O3/c1-8(2,3)5(13)18-6(14)15-7(16)17-4-9(10,11)12/h13H,4H2,1-3H3,(H2,14,15,16)/b13-5-
InChIKeyHZZYWIWGYVEAGV-ACAGNQJTSA-N
XLogP2.85
TPSA97.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.59
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

carbamoyl 2,2-dimethylpropanimidate
CID 144873528
ethane;2,2,2-trichloroethyl acetate
CID 143703909
methyl (2S)-2-(2,2,2-trichloroethoxycarbonylamino)propanoate
CID 15658634
2,2-dichloropropyl carbamate
CID 146611343
2,2,2-trichloroethyl 4,4-dimethylpentanoate
CID 58459608
aminophosphanyl 2,2-dimethylpropanimidate
CID 163949509
2,2,2-trichloroethyl (2S)-2-aminopropanoate
CID 10900160
ethyl (NZ)-N-[amino(methoxy)methylidene]carbamate
CID 22756468
4,4-dimethyl-3-oxopentanimidamide
CID 71322397
ethyl N-(2,2,4,4-tetramethylpentan-3-ylidene)carbamate
CID 13482927
(3-amino-3-iminopropyl) 2,2-dimethylpropanoate
CID 159975596
methyl 2-chloro-2-methylbutanimidate
CID 118057274

Frequently Asked Questions

What is the IUPAC name of [N'-(2,2,2-trichloroethoxycarbonyl)carbamimidoyl] 2,2-dimethylpropanimidate?
The IUPAC name of [N'-(2,2,2-trichloroethoxycarbonyl)carbamimidoyl] 2,2-dimethylpropanimidate (CID 123394028) is [N'-(2,2,2-trichloroethoxycarbonyl)carbamimidoyl] 2,2-dimethylpropanimidate.
What is the SMILES notation for [N'-(2,2,2-trichloroethoxycarbonyl)carbamimidoyl] 2,2-dimethylpropanimidate?
The canonical SMILES for [N'-(2,2,2-trichloroethoxycarbonyl)carbamimidoyl] 2,2-dimethylpropanimidate is [H]/N=C(\OC(N)=NC(=O)OCC(Cl)(Cl)Cl)C(C)(C)C.
What is the InChIKey of [N'-(2,2,2-trichloroethoxycarbonyl)carbamimidoyl] 2,2-dimethylpropanimidate?
The InChIKey is HZZYWIWGYVEAGV-ACAGNQJTSA-N. The full InChI is InChI=1S/C9H14Cl3N3O3/c1-8(2,3)5(13)18-6(14)15-7(16)17-4-9(10,11)12/h13H,4H2,1-3H3,(H2,14,15,16)/b13-5-.
What are the key properties of [N'-(2,2,2-trichloroethoxycarbonyl)carbamimidoyl] 2,2-dimethylpropanimidate?
[N'-(2,2,2-trichloroethoxycarbonyl)carbamimidoyl] 2,2-dimethylpropanimidate has a molecular weight of 318.59 g/mol, XLogP of 2.85, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [N'-(2,2,2-trichloroethoxycarbonyl)carbamimidoyl] 2,2-dimethylpropanimidate is sourced from PubChem (CID 123394028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).