2,5-dichloro-4-(1,1,2,2,2-pentafluoroethoxy)aniline

C8H4Cl2F5NO — CID 23052545

IUPAC2,5-dichloro-4-(1,1,2,2,2-pentafluoroethoxy)aniline
SMILESNc1cc(Cl)c(OC(F)(F)C(F)(F)F)cc1Cl
InChIInChI=1S/C8H4Cl2F5NO/c9-3-2-6(4(10)1-5(3)16)17-8(14,15)7(11,12)13/h1-2H,16H2
InChIKeyJLPNBISMOCNOBX-UHFFFAOYSA-N
MW296.02 g/mol
LogP4.11
Rot. Bonds2

About 2,5-dichloro-4-(1,1,2,2,2-pentafluoroethoxy)aniline

2,5-dichloro-4-(1,1,2,2,2-pentafluoroethoxy)aniline (PubChem CID 23052545) has the molecular formula C8H4Cl2F5NO and a molecular weight of 296.02 g/mol. Its IUPAC name is 2,5-dichloro-4-(1,1,2,2,2-pentafluoroethoxy)aniline.

Molecular Properties

Compound Name2,5-dichloro-4-(1,1,2,2,2-pentafluoroethoxy)aniline
PubChem CID23052545
Molecular FormulaC8H4Cl2F5NO
Molecular Weight296.02 g/mol
Exact Mass294.96
IUPAC Name2,5-dichloro-4-(1,1,2,2,2-pentafluoroethoxy)aniline
SMILESNc1cc(Cl)c(OC(F)(F)C(F)(F)F)cc1Cl
InChIInChI=1S/C8H4Cl2F5NO/c9-3-2-6(4(10)1-5(3)16)17-8(14,15)7(11,12)13/h1-2H,16H2
InChIKeyJLPNBISMOCNOBX-UHFFFAOYSA-N
XLogP4.11
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.02
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-4-(1,1,2,2,2-pentafluoroethoxy)aniline?
The IUPAC name of 2,5-dichloro-4-(1,1,2,2,2-pentafluoroethoxy)aniline (CID 23052545) is 2,5-dichloro-4-(1,1,2,2,2-pentafluoroethoxy)aniline.
What is the SMILES notation for 2,5-dichloro-4-(1,1,2,2,2-pentafluoroethoxy)aniline?
The canonical SMILES for 2,5-dichloro-4-(1,1,2,2,2-pentafluoroethoxy)aniline is Nc1cc(Cl)c(OC(F)(F)C(F)(F)F)cc1Cl.
What is the InChIKey of 2,5-dichloro-4-(1,1,2,2,2-pentafluoroethoxy)aniline?
The InChIKey is JLPNBISMOCNOBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4Cl2F5NO/c9-3-2-6(4(10)1-5(3)16)17-8(14,15)7(11,12)13/h1-2H,16H2.
What are the key properties of 2,5-dichloro-4-(1,1,2,2,2-pentafluoroethoxy)aniline?
2,5-dichloro-4-(1,1,2,2,2-pentafluoroethoxy)aniline has a molecular weight of 296.02 g/mol, XLogP of 4.11, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-4-(1,1,2,2,2-pentafluoroethoxy)aniline is sourced from PubChem (CID 23052545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).