3,4-dichloroaniline;2,2,2-trifluoroacetic acid

C8H6Cl2F3NO2 — CID 69030073

IUPAC3,4-dichloroaniline;2,2,2-trifluoroacetic acid
SMILESNc1ccc(Cl)c(Cl)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C6H5Cl2N.C2HF3O2/c7-5-2-1-4(9)3-6(5)8;3-2(4,5)1(6)7/h1-3H,9H2;(H,6,7)
InChIKeyZBPAOTFGMHISQY-UHFFFAOYSA-N
MW276.04 g/mol
LogP3.21
Rot. Bonds

About 3,4-dichloroaniline;2,2,2-trifluoroacetic acid

3,4-dichloroaniline;2,2,2-trifluoroacetic acid (PubChem CID 69030073) has the molecular formula C8H6Cl2F3NO2 and a molecular weight of 276.04 g/mol. Its IUPAC name is 3,4-dichloroaniline;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3,4-dichloroaniline;2,2,2-trifluoroacetic acid
PubChem CID69030073
Molecular FormulaC8H6Cl2F3NO2
Molecular Weight276.04 g/mol
Exact Mass274.97
IUPAC Name3,4-dichloroaniline;2,2,2-trifluoroacetic acid
SMILESNc1ccc(Cl)c(Cl)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C6H5Cl2N.C2HF3O2/c7-5-2-1-4(9)3-6(5)8;3-2(4,5)1(6)7/h1-3H,9H2;(H,6,7)
InChIKeyZBPAOTFGMHISQY-UHFFFAOYSA-N
XLogP3.21
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.04
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4-dichloroaniline;2,2,2-trifluoroacetic acid?
The IUPAC name of 3,4-dichloroaniline;2,2,2-trifluoroacetic acid (CID 69030073) is 3,4-dichloroaniline;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3,4-dichloroaniline;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3,4-dichloroaniline;2,2,2-trifluoroacetic acid is Nc1ccc(Cl)c(Cl)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 3,4-dichloroaniline;2,2,2-trifluoroacetic acid?
The InChIKey is ZBPAOTFGMHISQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5Cl2N.C2HF3O2/c7-5-2-1-4(9)3-6(5)8;3-2(4,5)1(6)7/h1-3H,9H2;(H,6,7).
What are the key properties of 3,4-dichloroaniline;2,2,2-trifluoroacetic acid?
3,4-dichloroaniline;2,2,2-trifluoroacetic acid has a molecular weight of 276.04 g/mol, XLogP of 3.21, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloroaniline;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 69030073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).