2,4,6-trichloroaniline;2,2,2-trifluoroacetic acid

C8H5Cl3F3NO2 — CID 171927872

IUPAC2,4,6-trichloroaniline;2,2,2-trifluoroacetic acid
SMILESNc1c(Cl)cc(Cl)cc1Cl.O=C(O)C(F)(F)F
InChIInChI=1S/C6H4Cl3N.C2HF3O2/c7-3-1-4(8)6(10)5(9)2-3;3-2(4,5)1(6)7/h1-2H,10H2;(H,6,7)
InChIKeyAZIMKQAEMCLBSS-UHFFFAOYSA-N
MW310.49 g/mol
LogP3.86
Rot. Bonds

About 2,4,6-trichloroaniline;2,2,2-trifluoroacetic acid

2,4,6-trichloroaniline;2,2,2-trifluoroacetic acid (PubChem CID 171927872) has the molecular formula C8H5Cl3F3NO2 and a molecular weight of 310.49 g/mol. Its IUPAC name is 2,4,6-trichloroaniline;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2,4,6-trichloroaniline;2,2,2-trifluoroacetic acid
PubChem CID171927872
Molecular FormulaC8H5Cl3F3NO2
Molecular Weight310.49 g/mol
Exact Mass308.93
IUPAC Name2,4,6-trichloroaniline;2,2,2-trifluoroacetic acid
SMILESNc1c(Cl)cc(Cl)cc1Cl.O=C(O)C(F)(F)F
InChIInChI=1S/C6H4Cl3N.C2HF3O2/c7-3-1-4(8)6(10)5(9)2-3;3-2(4,5)1(6)7/h1-2H,10H2;(H,6,7)
InChIKeyAZIMKQAEMCLBSS-UHFFFAOYSA-N
XLogP3.86
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.49
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-Chlorobenzenediazonium;2,2,2-trifluoroacetate
CID 134929742
3,4-Dichloroaniline;2,2,2-trifluoroacetic acid
CID 69030073
(2,4,6-Trichlorophenyl)azanium;2,2,2-trifluoroacetate
CID 71673342
N,2-dichloroaniline;2,2,2-trifluoroacetic acid
CID 88141950
2-Chloro-6-fluoroaniline;2,2,2-trifluoroacetic acid
CID 90041296
1-Chloro-4-isocyanatobenzene;2,2,2-trifluoroacetic acid
CID 162304390
Acetic acid;2,6-dichloro-4-(trifluoromethyl)aniline
CID 174707904
Benzenamine, 3,5-dichloro-, trifluoroacetate
CID 71373431
2-Chloro-3-fluoroaniline 2,2,2-trifluoroacetate
CID 163196640
2,3-Dichloroaniline;2,2,2-trifluoroacetic acid
CID 171924125
2-[(2,4,6-Trichlorophenyl)diazenyl]acetic acid
CID 21455789
(2,6-Dichloroanilino) acetate
CID 22163993

Frequently Asked Questions

What is the IUPAC name of 2,4,6-trichloroaniline;2,2,2-trifluoroacetic acid?
The IUPAC name of 2,4,6-trichloroaniline;2,2,2-trifluoroacetic acid (CID 171927872) is 2,4,6-trichloroaniline;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2,4,6-trichloroaniline;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2,4,6-trichloroaniline;2,2,2-trifluoroacetic acid is Nc1c(Cl)cc(Cl)cc1Cl.O=C(O)C(F)(F)F.
What is the InChIKey of 2,4,6-trichloroaniline;2,2,2-trifluoroacetic acid?
The InChIKey is AZIMKQAEMCLBSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4Cl3N.C2HF3O2/c7-3-1-4(8)6(10)5(9)2-3;3-2(4,5)1(6)7/h1-2H,10H2;(H,6,7).
What are the key properties of 2,4,6-trichloroaniline;2,2,2-trifluoroacetic acid?
2,4,6-trichloroaniline;2,2,2-trifluoroacetic acid has a molecular weight of 310.49 g/mol, XLogP of 3.86, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-trichloroaniline;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171927872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).