2,4-dichloro-3-(dichloromethyl)-6-(trifluoromethyl)aniline

C8H4Cl4F3N — CID 150039799

IUPAC2,4-dichloro-3-(dichloromethyl)-6-(trifluoromethyl)aniline
SMILESNc1c(C(F)(F)F)cc(Cl)c(C(Cl)Cl)c1Cl
InChIInChI=1S/C8H4Cl4F3N/c9-3-1-2(8(13,14)15)6(16)5(10)4(3)7(11)12/h1,7H,16H2
InChIKeyDJATWSXLPQJHNS-UHFFFAOYSA-N
MW312.93 g/mol
LogP5.07
Rot. Bonds1

About 2,4-dichloro-3-(dichloromethyl)-6-(trifluoromethyl)aniline

2,4-dichloro-3-(dichloromethyl)-6-(trifluoromethyl)aniline (PubChem CID 150039799) has the molecular formula C8H4Cl4F3N and a molecular weight of 312.93 g/mol. Its IUPAC name is 2,4-dichloro-3-(dichloromethyl)-6-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2,4-dichloro-3-(dichloromethyl)-6-(trifluoromethyl)aniline
PubChem CID150039799
Molecular FormulaC8H4Cl4F3N
Molecular Weight312.93 g/mol
Exact Mass310.90
IUPAC Name2,4-dichloro-3-(dichloromethyl)-6-(trifluoromethyl)aniline
SMILESNc1c(C(F)(F)F)cc(Cl)c(C(Cl)Cl)c1Cl
InChIInChI=1S/C8H4Cl4F3N/c9-3-1-2(8(13,14)15)6(16)5(10)4(3)7(11)12/h1,7H,16H2
InChIKeyDJATWSXLPQJHNS-UHFFFAOYSA-N
XLogP5.07
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.93
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-3-(dichloromethyl)-6-(trifluoromethyl)aniline?
The IUPAC name of 2,4-dichloro-3-(dichloromethyl)-6-(trifluoromethyl)aniline (CID 150039799) is 2,4-dichloro-3-(dichloromethyl)-6-(trifluoromethyl)aniline.
What is the SMILES notation for 2,4-dichloro-3-(dichloromethyl)-6-(trifluoromethyl)aniline?
The canonical SMILES for 2,4-dichloro-3-(dichloromethyl)-6-(trifluoromethyl)aniline is Nc1c(C(F)(F)F)cc(Cl)c(C(Cl)Cl)c1Cl.
What is the InChIKey of 2,4-dichloro-3-(dichloromethyl)-6-(trifluoromethyl)aniline?
The InChIKey is DJATWSXLPQJHNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4Cl4F3N/c9-3-1-2(8(13,14)15)6(16)5(10)4(3)7(11)12/h1,7H,16H2.
What are the key properties of 2,4-dichloro-3-(dichloromethyl)-6-(trifluoromethyl)aniline?
2,4-dichloro-3-(dichloromethyl)-6-(trifluoromethyl)aniline has a molecular weight of 312.93 g/mol, XLogP of 5.07, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-3-(dichloromethyl)-6-(trifluoromethyl)aniline is sourced from PubChem (CID 150039799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).