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

C21H16F6N2O2 — CID 87410989

IUPAC2-amino-4-[1-[2-(4-aminophenoxy)phenyl]-1,1,2,3,3,3-hexafluoropropan-2-yl]phenol
SMILESNc1ccc(Oc2ccccc2C(F)(F)C(F)(c2ccc(O)c(N)c2)C(F)(F)F)cc1
InChIInChI=1S/C21H16F6N2O2/c22-19(21(25,26)27,12-5-10-17(30)16(29)11-12)20(23,24)15-3-1-2-4-18(15)31-14-8-6-13(28)7-9-14/h1-11,30H,28-29H2
InChIKeyQFIOLMVDVGTJRK-UHFFFAOYSA-N
MW442.36 g/mol
LogP5.87
Rot. Bonds5

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

2-amino-4-[1-[2-(4-aminophenoxy)phenyl]-1,1,2,3,3,3-hexafluoropropan-2-yl]phenol (PubChem CID 87410989) has the molecular formula C21H16F6N2O2 and a molecular weight of 442.36 g/mol. Its IUPAC name is 2-amino-4-[1-[2-(4-aminophenoxy)phenyl]-1,1,2,3,3,3-hexafluoropropan-2-yl]phenol.

Molecular Properties

Compound Name2-amino-4-[1-[2-(4-aminophenoxy)phenyl]-1,1,2,3,3,3-hexafluoropropan-2-yl]phenol
PubChem CID87410989
Molecular FormulaC21H16F6N2O2
Molecular Weight442.36 g/mol
Exact Mass442.11
IUPAC Name2-amino-4-[1-[2-(4-aminophenoxy)phenyl]-1,1,2,3,3,3-hexafluoropropan-2-yl]phenol
SMILESNc1ccc(Oc2ccccc2C(F)(F)C(F)(c2ccc(O)c(N)c2)C(F)(F)F)cc1
InChIInChI=1S/C21H16F6N2O2/c22-19(21(25,26)27,12-5-10-17(30)16(29)11-12)20(23,24)15-3-1-2-4-18(15)31-14-8-6-13(28)7-9-14/h1-11,30H,28-29H2
InChIKeyQFIOLMVDVGTJRK-UHFFFAOYSA-N
XLogP5.87
TPSA81.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.36
LogP ≤ 55.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-amino-4-[1-[2-(4-aminophenoxy)phenyl]-1,1,2,3,3,3-hexafluoropropan-2-yl]phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[1-[2-(4-aminophenoxy)phenyl]-1,1,2,3,3,3-hexafluoropropan-2-yl]phenol?
The IUPAC name of 2-amino-4-[1-[2-(4-aminophenoxy)phenyl]-1,1,2,3,3,3-hexafluoropropan-2-yl]phenol (CID 87410989) is 2-amino-4-[1-[2-(4-aminophenoxy)phenyl]-1,1,2,3,3,3-hexafluoropropan-2-yl]phenol.
What is the SMILES notation for 2-amino-4-[1-[2-(4-aminophenoxy)phenyl]-1,1,2,3,3,3-hexafluoropropan-2-yl]phenol?
The canonical SMILES for 2-amino-4-[1-[2-(4-aminophenoxy)phenyl]-1,1,2,3,3,3-hexafluoropropan-2-yl]phenol is Nc1ccc(Oc2ccccc2C(F)(F)C(F)(c2ccc(O)c(N)c2)C(F)(F)F)cc1.
What is the InChIKey of 2-amino-4-[1-[2-(4-aminophenoxy)phenyl]-1,1,2,3,3,3-hexafluoropropan-2-yl]phenol?
The InChIKey is QFIOLMVDVGTJRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F6N2O2/c22-19(21(25,26)27,12-5-10-17(30)16(29)11-12)20(23,24)15-3-1-2-4-18(15)31-14-8-6-13(28)7-9-14/h1-11,30H,28-29H2.
What are the key properties of 2-amino-4-[1-[2-(4-aminophenoxy)phenyl]-1,1,2,3,3,3-hexafluoropropan-2-yl]phenol?
2-amino-4-[1-[2-(4-aminophenoxy)phenyl]-1,1,2,3,3,3-hexafluoropropan-2-yl]phenol has a molecular weight of 442.36 g/mol, XLogP of 5.87, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[1-[2-(4-aminophenoxy)phenyl]-1,1,2,3,3,3-hexafluoropropan-2-yl]phenol is sourced from PubChem (CID 87410989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).