2,3,5-trichloro-4-(2,4-difluorophenoxy)aniline

C12H6Cl3F2NO — CID 19841467

IUPAC2,3,5-trichloro-4-(2,4-difluorophenoxy)aniline
SMILESNc1cc(Cl)c(Oc2ccc(F)cc2F)c(Cl)c1Cl
InChIInChI=1S/C12H6Cl3F2NO/c13-6-4-8(18)10(14)11(15)12(6)19-9-2-1-5(16)3-7(9)17/h1-4H,18H2
InChIKeyUREAJTSNXVIPCP-UHFFFAOYSA-N
MW324.54 g/mol
LogP5.30
Rot. Bonds2

About 2,3,5-trichloro-4-(2,4-difluorophenoxy)aniline

2,3,5-trichloro-4-(2,4-difluorophenoxy)aniline (PubChem CID 19841467) has the molecular formula C12H6Cl3F2NO and a molecular weight of 324.54 g/mol. Its IUPAC name is 2,3,5-trichloro-4-(2,4-difluorophenoxy)aniline.

Molecular Properties

Compound Name2,3,5-trichloro-4-(2,4-difluorophenoxy)aniline
PubChem CID19841467
Molecular FormulaC12H6Cl3F2NO
Molecular Weight324.54 g/mol
Exact Mass322.95
IUPAC Name2,3,5-trichloro-4-(2,4-difluorophenoxy)aniline
SMILESNc1cc(Cl)c(Oc2ccc(F)cc2F)c(Cl)c1Cl
InChIInChI=1S/C12H6Cl3F2NO/c13-6-4-8(18)10(14)11(15)12(6)19-9-2-1-5(16)3-7(9)17/h1-4H,18H2
InChIKeyUREAJTSNXVIPCP-UHFFFAOYSA-N
XLogP5.30
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.54
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,5-trichloro-4-(2,4-difluorophenoxy)aniline?
The IUPAC name of 2,3,5-trichloro-4-(2,4-difluorophenoxy)aniline (CID 19841467) is 2,3,5-trichloro-4-(2,4-difluorophenoxy)aniline.
What is the SMILES notation for 2,3,5-trichloro-4-(2,4-difluorophenoxy)aniline?
The canonical SMILES for 2,3,5-trichloro-4-(2,4-difluorophenoxy)aniline is Nc1cc(Cl)c(Oc2ccc(F)cc2F)c(Cl)c1Cl.
What is the InChIKey of 2,3,5-trichloro-4-(2,4-difluorophenoxy)aniline?
The InChIKey is UREAJTSNXVIPCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6Cl3F2NO/c13-6-4-8(18)10(14)11(15)12(6)19-9-2-1-5(16)3-7(9)17/h1-4H,18H2.
What are the key properties of 2,3,5-trichloro-4-(2,4-difluorophenoxy)aniline?
2,3,5-trichloro-4-(2,4-difluorophenoxy)aniline has a molecular weight of 324.54 g/mol, XLogP of 5.30, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5-trichloro-4-(2,4-difluorophenoxy)aniline is sourced from PubChem (CID 19841467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).