2,3-dichloroaniline;2,2,2-trifluoroacetate

C8H5Cl2F3NO2- — CID 86645662

IUPAC2,3-dichloroaniline;2,2,2-trifluoroacetate
SMILESNc1cccc(Cl)c1Cl.O=C([O-])C(F)(F)F
InChIInChI=1S/C6H5Cl2N.C2HF3O2/c7-4-2-1-3-5(9)6(4)8;3-2(4,5)1(6)7/h1-3H,9H2;(H,6,7)/p-1
InChIKeyDYCTWLABZUSVDE-UHFFFAOYSA-M
MW275.03 g/mol
LogP1.87
Rot. Bonds

About 2,3-dichloroaniline;2,2,2-trifluoroacetate

2,3-dichloroaniline;2,2,2-trifluoroacetate (PubChem CID 86645662) has the molecular formula C8H5Cl2F3NO2- and a molecular weight of 275.03 g/mol. Its IUPAC name is 2,3-dichloroaniline;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name2,3-dichloroaniline;2,2,2-trifluoroacetate
PubChem CID86645662
Molecular FormulaC8H5Cl2F3NO2-
Molecular Weight275.03 g/mol
Exact Mass273.97
IUPAC Name2,3-dichloroaniline;2,2,2-trifluoroacetate
SMILESNc1cccc(Cl)c1Cl.O=C([O-])C(F)(F)F
InChIInChI=1S/C6H5Cl2N.C2HF3O2/c7-4-2-1-3-5(9)6(4)8;3-2(4,5)1(6)7/h1-3H,9H2;(H,6,7)/p-1
InChIKeyDYCTWLABZUSVDE-UHFFFAOYSA-M
XLogP1.87
TPSA66.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.03
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3-dichloroaniline;2,2,2-trifluoroacetate?
The IUPAC name of 2,3-dichloroaniline;2,2,2-trifluoroacetate (CID 86645662) is 2,3-dichloroaniline;2,2,2-trifluoroacetate.
What is the SMILES notation for 2,3-dichloroaniline;2,2,2-trifluoroacetate?
The canonical SMILES for 2,3-dichloroaniline;2,2,2-trifluoroacetate is Nc1cccc(Cl)c1Cl.O=C([O-])C(F)(F)F.
What is the InChIKey of 2,3-dichloroaniline;2,2,2-trifluoroacetate?
The InChIKey is DYCTWLABZUSVDE-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H5Cl2N.C2HF3O2/c7-4-2-1-3-5(9)6(4)8;3-2(4,5)1(6)7/h1-3H,9H2;(H,6,7)/p-1.
What are the key properties of 2,3-dichloroaniline;2,2,2-trifluoroacetate?
2,3-dichloroaniline;2,2,2-trifluoroacetate has a molecular weight of 275.03 g/mol, XLogP of 1.87, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dichloroaniline;2,2,2-trifluoroacetate is sourced from PubChem (CID 86645662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).