4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)aniline

C14H9F4NO2 — CID 23626451

IUPAC4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)aniline
SMILESNc1ccc(-c2ccc3c(c2)OC(F)(F)C(F)(F)O3)cc1
InChIInChI=1S/C14H9F4NO2/c15-13(16)14(17,18)21-12-7-9(3-6-11(12)20-13)8-1-4-10(19)5-2-8/h1-7H,19H2
InChIKeyCGHCOMZVPJHVPI-UHFFFAOYSA-N
MW299.22 g/mol
LogP3.89
Rot. Bonds1

About 4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)aniline

4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)aniline (PubChem CID 23626451) has the molecular formula C14H9F4NO2 and a molecular weight of 299.22 g/mol. Its IUPAC name is 4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)aniline.

Molecular Properties

Compound Name4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)aniline
PubChem CID23626451
Molecular FormulaC14H9F4NO2
Molecular Weight299.22 g/mol
Exact Mass299.06
IUPAC Name4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)aniline
SMILESNc1ccc(-c2ccc3c(c2)OC(F)(F)C(F)(F)O3)cc1
InChIInChI=1S/C14H9F4NO2/c15-13(16)14(17,18)21-12-7-9(3-6-11(12)20-13)8-1-4-10(19)5-2-8/h1-7H,19H2
InChIKeyCGHCOMZVPJHVPI-UHFFFAOYSA-N
XLogP3.89
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.22
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)aniline?
The IUPAC name of 4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)aniline (CID 23626451) is 4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)aniline.
What is the SMILES notation for 4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)aniline?
The canonical SMILES for 4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)aniline is Nc1ccc(-c2ccc3c(c2)OC(F)(F)C(F)(F)O3)cc1.
What is the InChIKey of 4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)aniline?
The InChIKey is CGHCOMZVPJHVPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F4NO2/c15-13(16)14(17,18)21-12-7-9(3-6-11(12)20-13)8-1-4-10(19)5-2-8/h1-7H,19H2.
What are the key properties of 4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)aniline?
4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)aniline has a molecular weight of 299.22 g/mol, XLogP of 3.89, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)aniline is sourced from PubChem (CID 23626451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).