4-[2-[4-(4-aminophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenol

C21H15F6NO2 — CID 15019896

IUPAC4-[2-[4-(4-aminophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenol
SMILESNc1ccc(Oc2ccc(C(c3ccc(O)cc3)(C(F)(F)F)C(F)(F)F)cc2)cc1
InChIInChI=1S/C21H15F6NO2/c22-20(23,24)19(21(25,26)27,13-1-7-16(29)8-2-13)14-3-9-17(10-4-14)30-18-11-5-15(28)6-12-18/h1-12,29H,28H2
InChIKeyLYHBCKZUARDIJC-UHFFFAOYSA-N
MW427.34 g/mol
LogP6.18
Rot. Bonds4

About 4-[2-[4-(4-aminophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenol

4-[2-[4-(4-aminophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenol (PubChem CID 15019896) has the molecular formula C21H15F6NO2 and a molecular weight of 427.34 g/mol. Its IUPAC name is 4-[2-[4-(4-aminophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenol.

Molecular Properties

Compound Name4-[2-[4-(4-aminophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenol
PubChem CID15019896
Molecular FormulaC21H15F6NO2
Molecular Weight427.34 g/mol
Exact Mass427.10
IUPAC Name4-[2-[4-(4-aminophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenol
SMILESNc1ccc(Oc2ccc(C(c3ccc(O)cc3)(C(F)(F)F)C(F)(F)F)cc2)cc1
InChIInChI=1S/C21H15F6NO2/c22-20(23,24)19(21(25,26)27,13-1-7-16(29)8-2-13)14-3-9-17(10-4-14)30-18-11-5-15(28)6-12-18/h1-12,29H,28H2
InChIKeyLYHBCKZUARDIJC-UHFFFAOYSA-N
XLogP6.18
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.34
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(4-aminophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenol?
The IUPAC name of 4-[2-[4-(4-aminophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenol (CID 15019896) is 4-[2-[4-(4-aminophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenol.
What is the SMILES notation for 4-[2-[4-(4-aminophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenol?
The canonical SMILES for 4-[2-[4-(4-aminophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenol is Nc1ccc(Oc2ccc(C(c3ccc(O)cc3)(C(F)(F)F)C(F)(F)F)cc2)cc1.
What is the InChIKey of 4-[2-[4-(4-aminophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenol?
The InChIKey is LYHBCKZUARDIJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F6NO2/c22-20(23,24)19(21(25,26)27,13-1-7-16(29)8-2-13)14-3-9-17(10-4-14)30-18-11-5-15(28)6-12-18/h1-12,29H,28H2.
What are the key properties of 4-[2-[4-(4-aminophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenol?
4-[2-[4-(4-aminophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenol has a molecular weight of 427.34 g/mol, XLogP of 6.18, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(4-aminophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenol is sourced from PubChem (CID 15019896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).