dibenzylazanium;2,2,2-trifluoroacetate

C16H16F3NO2 — CID 11001428

IUPACdibenzylazanium;2,2,2-trifluoroacetate
SMILESO=C([O-])C(F)(F)F.c1ccc(C[NH2+]Cc2ccccc2)cc1
InChIInChI=1S/C14H15N.C2HF3O2/c1-3-7-13(8-4-1)11-15-12-14-9-5-2-6-10-14;3-2(4,5)1(6)7/h1-10,15H,11-12H2;(H,6,7)
InChIKeyRGGPDHHEMZDRQW-UHFFFAOYSA-N
MW311.30 g/mol
LogP1.25
Rot. Bonds4

About dibenzylazanium;2,2,2-trifluoroacetate

dibenzylazanium;2,2,2-trifluoroacetate (PubChem CID 11001428) has the molecular formula C16H16F3NO2 and a molecular weight of 311.30 g/mol. Its IUPAC name is dibenzylazanium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Namedibenzylazanium;2,2,2-trifluoroacetate
PubChem CID11001428
Molecular FormulaC16H16F3NO2
Molecular Weight311.30 g/mol
Exact Mass311.11
IUPAC Namedibenzylazanium;2,2,2-trifluoroacetate
SMILESO=C([O-])C(F)(F)F.c1ccc(C[NH2+]Cc2ccccc2)cc1
InChIInChI=1S/C14H15N.C2HF3O2/c1-3-7-13(8-4-1)11-15-12-14-9-5-2-6-10-14;3-2(4,5)1(6)7/h1-10,15H,11-12H2;(H,6,7)
InChIKeyRGGPDHHEMZDRQW-UHFFFAOYSA-N
XLogP1.25
TPSA56.74 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.30
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze dibenzylazanium;2,2,2-trifluoroacetate 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

1,2-Ethanediamine, N1,N2-bis(phenylmethyl)-, acetate (1:2)
CID 31228
Benzenemethanamine, N-(phenylmethyl)-, acetate (1:1)
CID 174893
(2-Cyclohexylidene-2-fluoroethyl)({[3-(trifluoromethyl)phenyl]methyl})amine
CID 23646095
N-Benzyl-2,2,2-trifluoroethanimidic acid
CID 230121
3-(Trifluoromethyl)-N-((3-(trifluoromethyl)phenyl)methyl)benzenemethanamine
CID 7130668
Benzyl(2-cyclohexylidene-2-fluoroethyl)amine
CID 23646091
(2-Cyclohexylidene-2-fluoroethyl)[(4-fluorophenyl)methyl]amine
CID 23646094
N-(3-aminopropyl)-N'-[3-(benzylamino)propyl]butane-1,4-diamine;2,2,2-trifluoroacetic acid
CID 44372225
1-[1-(cyclohexylmethyl)piperidin-4-yl]-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]methanamine;2,2,2-trifluoroacetic acid
CID 44536005
1-[1-(cyclohexylmethyl)piperidin-4-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]methanamine;2,2,2-trifluoroacetic acid
CID 44536520
Bis(4-fluorobenzyl)amine
CID 834401
Benzylphenethylammonium acetate
CID 44152400

Frequently Asked Questions

What is the IUPAC name of dibenzylazanium;2,2,2-trifluoroacetate?
The IUPAC name of dibenzylazanium;2,2,2-trifluoroacetate (CID 11001428) is dibenzylazanium;2,2,2-trifluoroacetate.
What is the SMILES notation for dibenzylazanium;2,2,2-trifluoroacetate?
The canonical SMILES for dibenzylazanium;2,2,2-trifluoroacetate is O=C([O-])C(F)(F)F.c1ccc(C[NH2+]Cc2ccccc2)cc1.
What is the InChIKey of dibenzylazanium;2,2,2-trifluoroacetate?
The InChIKey is RGGPDHHEMZDRQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N.C2HF3O2/c1-3-7-13(8-4-1)11-15-12-14-9-5-2-6-10-14;3-2(4,5)1(6)7/h1-10,15H,11-12H2;(H,6,7).
What are the key properties of dibenzylazanium;2,2,2-trifluoroacetate?
dibenzylazanium;2,2,2-trifluoroacetate has a molecular weight of 311.30 g/mol, XLogP of 1.25, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzylazanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 11001428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).