4-[2,4-dichloro-6-(trifluoromethyl)phenoxy]aniline

C13H8Cl2F3NO — CID 71391087

IUPAC4-[2,4-dichloro-6-(trifluoromethyl)phenoxy]aniline
SMILESNc1ccc(Oc2c(Cl)cc(Cl)cc2C(F)(F)F)cc1
InChIInChI=1S/C13H8Cl2F3NO/c14-7-5-10(13(16,17)18)12(11(15)6-7)20-9-3-1-8(19)2-4-9/h1-6H,19H2
InChIKeyCGHYLZALWIJOIG-UHFFFAOYSA-N
MW322.11 g/mol
LogP5.39
Rot. Bonds2

About 4-[2,4-dichloro-6-(trifluoromethyl)phenoxy]aniline

4-[2,4-dichloro-6-(trifluoromethyl)phenoxy]aniline (PubChem CID 71391087) has the molecular formula C13H8Cl2F3NO and a molecular weight of 322.11 g/mol. Its IUPAC name is 4-[2,4-dichloro-6-(trifluoromethyl)phenoxy]aniline.

Molecular Properties

Compound Name4-[2,4-dichloro-6-(trifluoromethyl)phenoxy]aniline
PubChem CID71391087
Molecular FormulaC13H8Cl2F3NO
Molecular Weight322.11 g/mol
Exact Mass320.99
IUPAC Name4-[2,4-dichloro-6-(trifluoromethyl)phenoxy]aniline
SMILESNc1ccc(Oc2c(Cl)cc(Cl)cc2C(F)(F)F)cc1
InChIInChI=1S/C13H8Cl2F3NO/c14-7-5-10(13(16,17)18)12(11(15)6-7)20-9-3-1-8(19)2-4-9/h1-6H,19H2
InChIKeyCGHYLZALWIJOIG-UHFFFAOYSA-N
XLogP5.39
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.11
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2,4-dichloro-6-(trifluoromethyl)phenoxy]aniline?
The IUPAC name of 4-[2,4-dichloro-6-(trifluoromethyl)phenoxy]aniline (CID 71391087) is 4-[2,4-dichloro-6-(trifluoromethyl)phenoxy]aniline.
What is the SMILES notation for 4-[2,4-dichloro-6-(trifluoromethyl)phenoxy]aniline?
The canonical SMILES for 4-[2,4-dichloro-6-(trifluoromethyl)phenoxy]aniline is Nc1ccc(Oc2c(Cl)cc(Cl)cc2C(F)(F)F)cc1.
What is the InChIKey of 4-[2,4-dichloro-6-(trifluoromethyl)phenoxy]aniline?
The InChIKey is CGHYLZALWIJOIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Cl2F3NO/c14-7-5-10(13(16,17)18)12(11(15)6-7)20-9-3-1-8(19)2-4-9/h1-6H,19H2.
What are the key properties of 4-[2,4-dichloro-6-(trifluoromethyl)phenoxy]aniline?
4-[2,4-dichloro-6-(trifluoromethyl)phenoxy]aniline has a molecular weight of 322.11 g/mol, XLogP of 5.39, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,4-dichloro-6-(trifluoromethyl)phenoxy]aniline is sourced from PubChem (CID 71391087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).