2-(trideuteriomethyl)-3-(trifluoromethyl)aniline

C8H8F3N — CID 46783174

IUPAC2-(trideuteriomethyl)-3-(trifluoromethyl)aniline
SMILES[2H]C([2H])([2H])c1c(N)cccc1C(F)(F)F
InChIInChI=1S/C8H8F3N/c1-5-6(8(9,10)11)3-2-4-7(5)12/h2-4H,12H2,1H3/i1D3
InChIKeyTWLDBACVSHADLI-FIBGUPNXSA-N
MW178.17 g/mol
LogP2.60
Rot. Bonds1

About 2-(trideuteriomethyl)-3-(trifluoromethyl)aniline

2-(trideuteriomethyl)-3-(trifluoromethyl)aniline (PubChem CID 46783174) has the molecular formula C8H8F3N and a molecular weight of 178.17 g/mol. Its IUPAC name is 2-(trideuteriomethyl)-3-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-(trideuteriomethyl)-3-(trifluoromethyl)aniline
PubChem CID46783174
Molecular FormulaC8H8F3N
Molecular Weight178.17 g/mol
Exact Mass178.08
IUPAC Name2-(trideuteriomethyl)-3-(trifluoromethyl)aniline
SMILES[2H]C([2H])([2H])c1c(N)cccc1C(F)(F)F
InChIInChI=1S/C8H8F3N/c1-5-6(8(9,10)11)3-2-4-7(5)12/h2-4H,12H2,1H3/i1D3
InChIKeyTWLDBACVSHADLI-FIBGUPNXSA-N
XLogP2.60
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.17
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-amino-6-(trifluoromethyl)phenol
CID 22272746
2-N-methyl-3-(trifluoromethyl)benzene-1,2-diamine
CID 121415871
2,2-dimethyl-N-[2-(trideuteriomethyl)-3-(trifluoromethyl)phenyl]propanamide
CID 46782328
3-[2-(trifluoromethyl)phenyl]benzene-1,2-diamine
CID 69026601
1-[difluoro(iodo)methyl]-2-methyl-3-(trifluoromethyl)benzene
CID 129042574
[2-methyl-3-(trifluoromethyl)phenyl]hydrazine;hydrochloride
CID 84820116
4-methyl-8-(trifluoromethyl)quinolin-3-amine
CID 105483666
2-amino-6-(trifluoromethyl)benzenesulfonic acid
CID 23216666
2-amino-6-(trifluoromethyl)benzoic acid;trihydrate
CID 44784805
2-amino-6-(1,1-difluoroethyl)phenol
CID 84654556
1-(fluoromethyl)-2-methyl-3-(trifluoromethyl)benzene
CID 129042451
2-chloro-3-methyl-4-(trifluoromethyl)aniline
CID 118991011

Frequently Asked Questions

What is the IUPAC name of 2-(trideuteriomethyl)-3-(trifluoromethyl)aniline?
The IUPAC name of 2-(trideuteriomethyl)-3-(trifluoromethyl)aniline (CID 46783174) is 2-(trideuteriomethyl)-3-(trifluoromethyl)aniline.
What is the SMILES notation for 2-(trideuteriomethyl)-3-(trifluoromethyl)aniline?
The canonical SMILES for 2-(trideuteriomethyl)-3-(trifluoromethyl)aniline is [2H]C([2H])([2H])c1c(N)cccc1C(F)(F)F.
What is the InChIKey of 2-(trideuteriomethyl)-3-(trifluoromethyl)aniline?
The InChIKey is TWLDBACVSHADLI-FIBGUPNXSA-N. The full InChI is InChI=1S/C8H8F3N/c1-5-6(8(9,10)11)3-2-4-7(5)12/h2-4H,12H2,1H3/i1D3.
What are the key properties of 2-(trideuteriomethyl)-3-(trifluoromethyl)aniline?
2-(trideuteriomethyl)-3-(trifluoromethyl)aniline has a molecular weight of 178.17 g/mol, XLogP of 2.60, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trideuteriomethyl)-3-(trifluoromethyl)aniline is sourced from PubChem (CID 46783174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).