3,4,6-trichloro-2-(1,1,2,2,2-pentafluoroethoxy)aniline

C8H3Cl3F5NO — CID 158536380

IUPAC3,4,6-trichloro-2-(1,1,2,2,2-pentafluoroethoxy)aniline
SMILESNc1c(Cl)cc(Cl)c(Cl)c1OC(F)(F)C(F)(F)F
InChIInChI=1S/C8H3Cl3F5NO/c9-2-1-3(10)5(17)6(4(2)11)18-8(15,16)7(12,13)14/h1H,17H2
InChIKeyGMBRPMUIQDVXOO-UHFFFAOYSA-N
MW330.47 g/mol
LogP4.76
Rot. Bonds2

About 3,4,6-trichloro-2-(1,1,2,2,2-pentafluoroethoxy)aniline

3,4,6-trichloro-2-(1,1,2,2,2-pentafluoroethoxy)aniline (PubChem CID 158536380) has the molecular formula C8H3Cl3F5NO and a molecular weight of 330.47 g/mol. Its IUPAC name is 3,4,6-trichloro-2-(1,1,2,2,2-pentafluoroethoxy)aniline.

Molecular Properties

Compound Name3,4,6-trichloro-2-(1,1,2,2,2-pentafluoroethoxy)aniline
PubChem CID158536380
Molecular FormulaC8H3Cl3F5NO
Molecular Weight330.47 g/mol
Exact Mass328.92
IUPAC Name3,4,6-trichloro-2-(1,1,2,2,2-pentafluoroethoxy)aniline
SMILESNc1c(Cl)cc(Cl)c(Cl)c1OC(F)(F)C(F)(F)F
InChIInChI=1S/C8H3Cl3F5NO/c9-2-1-3(10)5(17)6(4(2)11)18-8(15,16)7(12,13)14/h1H,17H2
InChIKeyGMBRPMUIQDVXOO-UHFFFAOYSA-N
XLogP4.76
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 54.76
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'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,4,6-trichloro-2-(1,1,2,2,2-pentafluoroethoxy)aniline?
The IUPAC name of 3,4,6-trichloro-2-(1,1,2,2,2-pentafluoroethoxy)aniline (CID 158536380) is 3,4,6-trichloro-2-(1,1,2,2,2-pentafluoroethoxy)aniline.
What is the SMILES notation for 3,4,6-trichloro-2-(1,1,2,2,2-pentafluoroethoxy)aniline?
The canonical SMILES for 3,4,6-trichloro-2-(1,1,2,2,2-pentafluoroethoxy)aniline is Nc1c(Cl)cc(Cl)c(Cl)c1OC(F)(F)C(F)(F)F.
What is the InChIKey of 3,4,6-trichloro-2-(1,1,2,2,2-pentafluoroethoxy)aniline?
The InChIKey is GMBRPMUIQDVXOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3Cl3F5NO/c9-2-1-3(10)5(17)6(4(2)11)18-8(15,16)7(12,13)14/h1H,17H2.
What are the key properties of 3,4,6-trichloro-2-(1,1,2,2,2-pentafluoroethoxy)aniline?
3,4,6-trichloro-2-(1,1,2,2,2-pentafluoroethoxy)aniline has a molecular weight of 330.47 g/mol, XLogP of 4.76, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,6-trichloro-2-(1,1,2,2,2-pentafluoroethoxy)aniline is sourced from PubChem (CID 158536380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).