2,3,6-trichloro-4-(trifluoromethoxy)aniline

C7H3Cl3F3NO — CID 14346023

IUPAC2,3,6-trichloro-4-(trifluoromethoxy)aniline
SMILESNc1c(Cl)cc(OC(F)(F)F)c(Cl)c1Cl
InChIInChI=1S/C7H3Cl3F3NO/c8-2-1-3(15-7(11,12)13)4(9)5(10)6(2)14/h1H,14H2
InChIKeyCJXFMXFYZWHRMP-UHFFFAOYSA-N
MW280.46 g/mol
LogP4.13
Rot. Bonds1

About 2,3,6-trichloro-4-(trifluoromethoxy)aniline

2,3,6-trichloro-4-(trifluoromethoxy)aniline (PubChem CID 14346023) has the molecular formula C7H3Cl3F3NO and a molecular weight of 280.46 g/mol. Its IUPAC name is 2,3,6-trichloro-4-(trifluoromethoxy)aniline.

Molecular Properties

Compound Name2,3,6-trichloro-4-(trifluoromethoxy)aniline
PubChem CID14346023
Molecular FormulaC7H3Cl3F3NO
Molecular Weight280.46 g/mol
Exact Mass278.92
IUPAC Name2,3,6-trichloro-4-(trifluoromethoxy)aniline
SMILESNc1c(Cl)cc(OC(F)(F)F)c(Cl)c1Cl
InChIInChI=1S/C7H3Cl3F3NO/c8-2-1-3(15-7(11,12)13)4(9)5(10)6(2)14/h1H,14H2
InChIKeyCJXFMXFYZWHRMP-UHFFFAOYSA-N
XLogP4.13
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.46
LogP ≤ 54.13
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 2,3,6-trichloro-4-(trifluoromethoxy)aniline?
The IUPAC name of 2,3,6-trichloro-4-(trifluoromethoxy)aniline (CID 14346023) is 2,3,6-trichloro-4-(trifluoromethoxy)aniline.
What is the SMILES notation for 2,3,6-trichloro-4-(trifluoromethoxy)aniline?
The canonical SMILES for 2,3,6-trichloro-4-(trifluoromethoxy)aniline is Nc1c(Cl)cc(OC(F)(F)F)c(Cl)c1Cl.
What is the InChIKey of 2,3,6-trichloro-4-(trifluoromethoxy)aniline?
The InChIKey is CJXFMXFYZWHRMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3Cl3F3NO/c8-2-1-3(15-7(11,12)13)4(9)5(10)6(2)14/h1H,14H2.
What are the key properties of 2,3,6-trichloro-4-(trifluoromethoxy)aniline?
2,3,6-trichloro-4-(trifluoromethoxy)aniline has a molecular weight of 280.46 g/mol, XLogP of 4.13, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,6-trichloro-4-(trifluoromethoxy)aniline is sourced from PubChem (CID 14346023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).