tris(3-methylbutyl)-[[3-(trifluoromethyl)phenyl]methyl]azanium

C23H39F3N+ — CID 13080634

IUPACtris(3-methylbutyl)-[[3-(trifluoromethyl)phenyl]methyl]azanium
SMILESCC(C)CC[N+](CCC(C)C)(CCC(C)C)Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H39F3N/c1-18(2)10-13-27(14-11-19(3)4,15-12-20(5)6)17-21-8-7-9-22(16-21)23(24,25)26/h7-9,16,18-20H,10-15,17H2,1-6H3/q+1
InChIKeyGJNDCOHPMCQBBM-UHFFFAOYSA-N
MW386.57 g/mol
LogP7.16
Rot. Bonds11

About tris(3-methylbutyl)-[[3-(trifluoromethyl)phenyl]methyl]azanium

tris(3-methylbutyl)-[[3-(trifluoromethyl)phenyl]methyl]azanium (PubChem CID 13080634) has the molecular formula C23H39F3N+ and a molecular weight of 386.57 g/mol. Its IUPAC name is tris(3-methylbutyl)-[[3-(trifluoromethyl)phenyl]methyl]azanium.

Molecular Properties

Compound Nametris(3-methylbutyl)-[[3-(trifluoromethyl)phenyl]methyl]azanium
PubChem CID13080634
Molecular FormulaC23H39F3N+
Molecular Weight386.57 g/mol
Exact Mass386.30
IUPAC Nametris(3-methylbutyl)-[[3-(trifluoromethyl)phenyl]methyl]azanium
SMILESCC(C)CC[N+](CCC(C)C)(CCC(C)C)Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H39F3N/c1-18(2)10-13-27(14-11-19(3)4,15-12-20(5)6)17-21-8-7-9-22(16-21)23(24,25)26/h7-9,16,18-20H,10-15,17H2,1-6H3/q+1
InChIKeyGJNDCOHPMCQBBM-UHFFFAOYSA-N
XLogP7.16
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.57
LogP ≤ 57.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-(3,7-dimethyloctyl)-3-(trifluoromethyl)benzene
CID 177308905
1-(4-chloro-3-methylbutyl)-3-(trifluoromethyl)benzene
CID 64665255
1-(2-bromopropyl)-3-(trifluoromethyl)benzene
CID 14025642
[(2R)-1-[3-(trifluoromethyl)phenyl]propan-2-yl]azanium
CID 38988975
1-(2-iodopropyl)-3-(trifluoromethyl)benzene
CID 135032501
N-ethyl-3-methyl-4-[3-(trifluoromethyl)phenyl]butan-1-amine
CID 81019957
dodecyl-dimethyl-[[3-(trifluoromethyl)phenyl]methyl]azanium chloride
CID 23338431
2-methyl-N-(2-methylpropyl)-4-[3-(trifluoromethyl)phenyl]butan-1-amine
CID 64665232
N-methyl-N-oxido-1-[3-(trifluoromethyl)phenyl]methanamine
CID 163878102
3-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]butan-2-amine
CID 43177982
1,1,1-trifluoro-N-methyl-3-[3-(trifluoromethyl)phenyl]propan-2-amine
CID 66468158
3-fluoro-4-[3-(trifluoromethyl)phenyl]butan-2-amine
CID 105495790

Frequently Asked Questions

What is the IUPAC name of tris(3-methylbutyl)-[[3-(trifluoromethyl)phenyl]methyl]azanium?
The IUPAC name of tris(3-methylbutyl)-[[3-(trifluoromethyl)phenyl]methyl]azanium (CID 13080634) is tris(3-methylbutyl)-[[3-(trifluoromethyl)phenyl]methyl]azanium.
What is the SMILES notation for tris(3-methylbutyl)-[[3-(trifluoromethyl)phenyl]methyl]azanium?
The canonical SMILES for tris(3-methylbutyl)-[[3-(trifluoromethyl)phenyl]methyl]azanium is CC(C)CC[N+](CCC(C)C)(CCC(C)C)Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of tris(3-methylbutyl)-[[3-(trifluoromethyl)phenyl]methyl]azanium?
The InChIKey is GJNDCOHPMCQBBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39F3N/c1-18(2)10-13-27(14-11-19(3)4,15-12-20(5)6)17-21-8-7-9-22(16-21)23(24,25)26/h7-9,16,18-20H,10-15,17H2,1-6H3/q+1.
What are the key properties of tris(3-methylbutyl)-[[3-(trifluoromethyl)phenyl]methyl]azanium?
tris(3-methylbutyl)-[[3-(trifluoromethyl)phenyl]methyl]azanium has a molecular weight of 386.57 g/mol, XLogP of 7.16, 11 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for tris(3-methylbutyl)-[[3-(trifluoromethyl)phenyl]methyl]azanium is sourced from PubChem (CID 13080634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).