[3-(dichloroamino)-3-methylbutyl]-dimethyl-[3-(trifluoromethyl)phenyl]azanium

C14H20Cl2F3N2+ — CID 46200860

IUPAC[3-(dichloroamino)-3-methylbutyl]-dimethyl-[3-(trifluoromethyl)phenyl]azanium
SMILESCC(C)(CC[N+](C)(C)c1cccc(C(F)(F)F)c1)N(Cl)Cl
InChIInChI=1S/C14H20Cl2F3N2/c1-13(2,20(15)16)8-9-21(3,4)12-7-5-6-11(10-12)14(17,18)19/h5-7,10H,8-9H2,1-4H3/q+1
InChIKeyANKWWGLKWHMTLQ-UHFFFAOYSA-N
MW344.23 g/mol
LogP5.05
Rot. Bonds5

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

[3-(dichloroamino)-3-methylbutyl]-dimethyl-[3-(trifluoromethyl)phenyl]azanium (PubChem CID 46200860) has the molecular formula C14H20Cl2F3N2+ and a molecular weight of 344.23 g/mol. Its IUPAC name is [3-(dichloroamino)-3-methylbutyl]-dimethyl-[3-(trifluoromethyl)phenyl]azanium.

Molecular Properties

Compound Name[3-(dichloroamino)-3-methylbutyl]-dimethyl-[3-(trifluoromethyl)phenyl]azanium
PubChem CID46200860
Molecular FormulaC14H20Cl2F3N2+
Molecular Weight344.23 g/mol
Exact Mass343.10
IUPAC Name[3-(dichloroamino)-3-methylbutyl]-dimethyl-[3-(trifluoromethyl)phenyl]azanium
SMILESCC(C)(CC[N+](C)(C)c1cccc(C(F)(F)F)c1)N(Cl)Cl
InChIInChI=1S/C14H20Cl2F3N2/c1-13(2,20(15)16)8-9-21(3,4)12-7-5-6-11(10-12)14(17,18)19/h5-7,10H,8-9H2,1-4H3/q+1
InChIKeyANKWWGLKWHMTLQ-UHFFFAOYSA-N
XLogP5.05
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.23
LogP ≤ 55.05
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'}

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Related Compounds

[2-(dichloroamino)-2-methylpropyl]-dimethyl-[3-(trifluoromethyl)phenyl]azanium
CID 46200856
tetramethylazanium;trimethyl-[3-(trifluoromethyl)phenyl]azanium;dihydroxide
CID 162445887
tert-butylsulfanylmethyl-carbamoyl-methyl-[3-(trifluoromethyl)phenyl]azanium
CID 20568044
CID 57448987
CID 57448987
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
2-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]pentan-1-ol
CID 66025237
tris(3-methylbutyl)-[[3-(trifluoromethyl)phenyl]methyl]azanium
CID 13080634
1-(4-chloropentan-2-yl)-3-(trifluoromethyl)benzene
CID 64718796
6,6,6-trifluoro-2-[3-(trifluoromethyl)phenyl]hexan-2-ol
CID 116535882

Frequently Asked Questions

What is the IUPAC name of [3-(dichloroamino)-3-methylbutyl]-dimethyl-[3-(trifluoromethyl)phenyl]azanium?
The IUPAC name of [3-(dichloroamino)-3-methylbutyl]-dimethyl-[3-(trifluoromethyl)phenyl]azanium (CID 46200860) is [3-(dichloroamino)-3-methylbutyl]-dimethyl-[3-(trifluoromethyl)phenyl]azanium.
What is the SMILES notation for [3-(dichloroamino)-3-methylbutyl]-dimethyl-[3-(trifluoromethyl)phenyl]azanium?
The canonical SMILES for [3-(dichloroamino)-3-methylbutyl]-dimethyl-[3-(trifluoromethyl)phenyl]azanium is CC(C)(CC[N+](C)(C)c1cccc(C(F)(F)F)c1)N(Cl)Cl.
What is the InChIKey of [3-(dichloroamino)-3-methylbutyl]-dimethyl-[3-(trifluoromethyl)phenyl]azanium?
The InChIKey is ANKWWGLKWHMTLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20Cl2F3N2/c1-13(2,20(15)16)8-9-21(3,4)12-7-5-6-11(10-12)14(17,18)19/h5-7,10H,8-9H2,1-4H3/q+1.
What are the key properties of [3-(dichloroamino)-3-methylbutyl]-dimethyl-[3-(trifluoromethyl)phenyl]azanium?
[3-(dichloroamino)-3-methylbutyl]-dimethyl-[3-(trifluoromethyl)phenyl]azanium has a molecular weight of 344.23 g/mol, XLogP of 5.05, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(dichloroamino)-3-methylbutyl]-dimethyl-[3-(trifluoromethyl)phenyl]azanium is sourced from PubChem (CID 46200860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).