[2-(dichloroamino)-2-methylpropyl]-dimethyl-[3-(trifluoromethyl)phenyl]azanium

C13H18Cl2F3N2+ — CID 46200856

IUPAC[2-(dichloroamino)-2-methylpropyl]-dimethyl-[3-(trifluoromethyl)phenyl]azanium
SMILESCC(C)(C[N+](C)(C)c1cccc(C(F)(F)F)c1)N(Cl)Cl
InChIInChI=1S/C13H18Cl2F3N2/c1-12(2,19(14)15)9-20(3,4)11-7-5-6-10(8-11)13(16,17)18/h5-8H,9H2,1-4H3/q+1
InChIKeyIJHLVBKPFOSOPI-UHFFFAOYSA-N
MW330.20 g/mol
LogP4.66
Rot. Bonds4

About [2-(dichloroamino)-2-methylpropyl]-dimethyl-[3-(trifluoromethyl)phenyl]azanium

[2-(dichloroamino)-2-methylpropyl]-dimethyl-[3-(trifluoromethyl)phenyl]azanium (PubChem CID 46200856) has the molecular formula C13H18Cl2F3N2+ and a molecular weight of 330.20 g/mol. Its IUPAC name is [2-(dichloroamino)-2-methylpropyl]-dimethyl-[3-(trifluoromethyl)phenyl]azanium.

Molecular Properties

Compound Name[2-(dichloroamino)-2-methylpropyl]-dimethyl-[3-(trifluoromethyl)phenyl]azanium
PubChem CID46200856
Molecular FormulaC13H18Cl2F3N2+
Molecular Weight330.20 g/mol
Exact Mass329.08
IUPAC Name[2-(dichloroamino)-2-methylpropyl]-dimethyl-[3-(trifluoromethyl)phenyl]azanium
SMILESCC(C)(C[N+](C)(C)c1cccc(C(F)(F)F)c1)N(Cl)Cl
InChIInChI=1S/C13H18Cl2F3N2/c1-12(2,19(14)15)9-20(3,4)11-7-5-6-10(8-11)13(16,17)18/h5-8H,9H2,1-4H3/q+1
InChIKeyIJHLVBKPFOSOPI-UHFFFAOYSA-N
XLogP4.66
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.20
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze [2-(dichloroamino)-2-methylpropyl]-dimethyl-[3-(trifluoromethyl)phenyl]azanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-(dichloroamino)-3-methylbutyl]-dimethyl-[3-(trifluoromethyl)phenyl]azanium
CID 46200860
tetramethylazanium;trimethyl-[3-(trifluoromethyl)phenyl]azanium;dihydroxide
CID 162445887
tert-butylsulfanylmethyl-carbamoyl-methyl-[3-(trifluoromethyl)phenyl]azanium
CID 20568044
hydron;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;trimethyl-[3-(trifluoromethyl)phenyl]azanium
CID 158213447
1-[1,1-bis[3-(trifluoromethyl)phenyl]propyl]-3-(trifluoromethyl)benzene
CID 158487114
1-[2-methyl-1-[2-methyl-2-[3-(trifluoromethyl)phenyl]propoxy]propan-2-yl]-3-(trifluoromethyl)benzene
CID 57305563
3-(trifluoromethyl)benzenethiolate
CID 6930699
CID 57448987
CID 57448987
N-(2,2,2-trifluoroethoxy)-1-[3-(trifluoromethyl)phenyl]ethanamine
CID 82710637
1-(4-chloropentan-2-yl)-3-(trifluoromethyl)benzene
CID 64718796
N-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]hydroxylamine
CID 105456998
(2R)-2-amino-2-[3-(trifluoromethyl)phenyl]propan-1-ol;hydrochloride
CID 66678514

Frequently Asked Questions

What is the IUPAC name of [2-(dichloroamino)-2-methylpropyl]-dimethyl-[3-(trifluoromethyl)phenyl]azanium?
The IUPAC name of [2-(dichloroamino)-2-methylpropyl]-dimethyl-[3-(trifluoromethyl)phenyl]azanium (CID 46200856) is [2-(dichloroamino)-2-methylpropyl]-dimethyl-[3-(trifluoromethyl)phenyl]azanium.
What is the SMILES notation for [2-(dichloroamino)-2-methylpropyl]-dimethyl-[3-(trifluoromethyl)phenyl]azanium?
The canonical SMILES for [2-(dichloroamino)-2-methylpropyl]-dimethyl-[3-(trifluoromethyl)phenyl]azanium is CC(C)(C[N+](C)(C)c1cccc(C(F)(F)F)c1)N(Cl)Cl.
What is the InChIKey of [2-(dichloroamino)-2-methylpropyl]-dimethyl-[3-(trifluoromethyl)phenyl]azanium?
The InChIKey is IJHLVBKPFOSOPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18Cl2F3N2/c1-12(2,19(14)15)9-20(3,4)11-7-5-6-10(8-11)13(16,17)18/h5-8H,9H2,1-4H3/q+1.
What are the key properties of [2-(dichloroamino)-2-methylpropyl]-dimethyl-[3-(trifluoromethyl)phenyl]azanium?
[2-(dichloroamino)-2-methylpropyl]-dimethyl-[3-(trifluoromethyl)phenyl]azanium has a molecular weight of 330.20 g/mol, XLogP of 4.66, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(dichloroamino)-2-methylpropyl]-dimethyl-[3-(trifluoromethyl)phenyl]azanium is sourced from PubChem (CID 46200856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).