2,3-dichloro-4-[chloro(difluoro)methoxy]aniline

C7H4Cl3F2NO — CID 56613345

IUPAC2,3-dichloro-4-[chloro(difluoro)methoxy]aniline
SMILESNc1ccc(OC(F)(F)Cl)c(Cl)c1Cl
InChIInChI=1S/C7H4Cl3F2NO/c8-5-3(13)1-2-4(6(5)9)14-7(10,11)12/h1-2H,13H2
InChIKeyLCFJJQJUUIGVJW-UHFFFAOYSA-N
MW262.47 g/mol
LogP3.74
Rot. Bonds2

About 2,3-dichloro-4-[chloro(difluoro)methoxy]aniline

2,3-dichloro-4-[chloro(difluoro)methoxy]aniline (PubChem CID 56613345) has the molecular formula C7H4Cl3F2NO and a molecular weight of 262.47 g/mol. Its IUPAC name is 2,3-dichloro-4-[chloro(difluoro)methoxy]aniline.

Molecular Properties

Compound Name2,3-dichloro-4-[chloro(difluoro)methoxy]aniline
PubChem CID56613345
Molecular FormulaC7H4Cl3F2NO
Molecular Weight262.47 g/mol
Exact Mass260.93
IUPAC Name2,3-dichloro-4-[chloro(difluoro)methoxy]aniline
SMILESNc1ccc(OC(F)(F)Cl)c(Cl)c1Cl
InChIInChI=1S/C7H4Cl3F2NO/c8-5-3(13)1-2-4(6(5)9)14-7(10,11)12/h1-2H,13H2
InChIKeyLCFJJQJUUIGVJW-UHFFFAOYSA-N
XLogP3.74
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.47
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 2,3-dichloro-4-[chloro(difluoro)methoxy]aniline?
The IUPAC name of 2,3-dichloro-4-[chloro(difluoro)methoxy]aniline (CID 56613345) is 2,3-dichloro-4-[chloro(difluoro)methoxy]aniline.
What is the SMILES notation for 2,3-dichloro-4-[chloro(difluoro)methoxy]aniline?
The canonical SMILES for 2,3-dichloro-4-[chloro(difluoro)methoxy]aniline is Nc1ccc(OC(F)(F)Cl)c(Cl)c1Cl.
What is the InChIKey of 2,3-dichloro-4-[chloro(difluoro)methoxy]aniline?
The InChIKey is LCFJJQJUUIGVJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4Cl3F2NO/c8-5-3(13)1-2-4(6(5)9)14-7(10,11)12/h1-2H,13H2.
What are the key properties of 2,3-dichloro-4-[chloro(difluoro)methoxy]aniline?
2,3-dichloro-4-[chloro(difluoro)methoxy]aniline has a molecular weight of 262.47 g/mol, XLogP of 3.74, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dichloro-4-[chloro(difluoro)methoxy]aniline is sourced from PubChem (CID 56613345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).