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

C27H20F6N2O2 — CID 18363745

IUPAC4-[4-[1-[4-(4-aminophenoxy)phenyl]-1,1,2,3,3,3-hexafluoropropan-2-yl]phenoxy]aniline
SMILESNc1ccc(Oc2ccc(C(F)(F)C(F)(c3ccc(Oc4ccc(N)cc4)cc3)C(F)(F)F)cc2)cc1
InChIInChI=1S/C27H20F6N2O2/c28-25(27(31,32)33,17-1-9-21(10-2-17)36-23-13-5-19(34)6-14-23)26(29,30)18-3-11-22(12-4-18)37-24-15-7-20(35)8-16-24/h1-16H,34-35H2
InChIKeyHLCJXZZMQNZDKK-UHFFFAOYSA-N
MW518.46 g/mol
LogP7.95
Rot. Bonds7

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

4-[4-[1-[4-(4-aminophenoxy)phenyl]-1,1,2,3,3,3-hexafluoropropan-2-yl]phenoxy]aniline (PubChem CID 18363745) has the molecular formula C27H20F6N2O2 and a molecular weight of 518.46 g/mol. Its IUPAC name is 4-[4-[1-[4-(4-aminophenoxy)phenyl]-1,1,2,3,3,3-hexafluoropropan-2-yl]phenoxy]aniline.

Molecular Properties

Compound Name4-[4-[1-[4-(4-aminophenoxy)phenyl]-1,1,2,3,3,3-hexafluoropropan-2-yl]phenoxy]aniline
PubChem CID18363745
Molecular FormulaC27H20F6N2O2
Molecular Weight518.46 g/mol
Exact Mass518.14
IUPAC Name4-[4-[1-[4-(4-aminophenoxy)phenyl]-1,1,2,3,3,3-hexafluoropropan-2-yl]phenoxy]aniline
SMILESNc1ccc(Oc2ccc(C(F)(F)C(F)(c3ccc(Oc4ccc(N)cc4)cc3)C(F)(F)F)cc2)cc1
InChIInChI=1S/C27H20F6N2O2/c28-25(27(31,32)33,17-1-9-21(10-2-17)36-23-13-5-19(34)6-14-23)26(29,30)18-3-11-22(12-4-18)37-24-15-7-20(35)8-16-24/h1-16H,34-35H2
InChIKeyHLCJXZZMQNZDKK-UHFFFAOYSA-N
XLogP7.95
TPSA70.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.46
LogP ≤ 57.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[4-[1-[4-(4-aminophenoxy)phenyl]-1,1,2,3,3,3-hexafluoropropan-2-yl]phenoxy]aniline?
The IUPAC name of 4-[4-[1-[4-(4-aminophenoxy)phenyl]-1,1,2,3,3,3-hexafluoropropan-2-yl]phenoxy]aniline (CID 18363745) is 4-[4-[1-[4-(4-aminophenoxy)phenyl]-1,1,2,3,3,3-hexafluoropropan-2-yl]phenoxy]aniline.
What is the SMILES notation for 4-[4-[1-[4-(4-aminophenoxy)phenyl]-1,1,2,3,3,3-hexafluoropropan-2-yl]phenoxy]aniline?
The canonical SMILES for 4-[4-[1-[4-(4-aminophenoxy)phenyl]-1,1,2,3,3,3-hexafluoropropan-2-yl]phenoxy]aniline is Nc1ccc(Oc2ccc(C(F)(F)C(F)(c3ccc(Oc4ccc(N)cc4)cc3)C(F)(F)F)cc2)cc1.
What is the InChIKey of 4-[4-[1-[4-(4-aminophenoxy)phenyl]-1,1,2,3,3,3-hexafluoropropan-2-yl]phenoxy]aniline?
The InChIKey is HLCJXZZMQNZDKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F6N2O2/c28-25(27(31,32)33,17-1-9-21(10-2-17)36-23-13-5-19(34)6-14-23)26(29,30)18-3-11-22(12-4-18)37-24-15-7-20(35)8-16-24/h1-16H,34-35H2.
What are the key properties of 4-[4-[1-[4-(4-aminophenoxy)phenyl]-1,1,2,3,3,3-hexafluoropropan-2-yl]phenoxy]aniline?
4-[4-[1-[4-(4-aminophenoxy)phenyl]-1,1,2,3,3,3-hexafluoropropan-2-yl]phenoxy]aniline has a molecular weight of 518.46 g/mol, XLogP of 7.95, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[1-[4-(4-aminophenoxy)phenyl]-1,1,2,3,3,3-hexafluoropropan-2-yl]phenoxy]aniline is sourced from PubChem (CID 18363745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).