4-[4-[2-[4-(2,4-diaminophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]benzene-1,3-diamine

C27H22F6N4O2 — CID 141164699

IUPAC4-[4-[2-[4-(2,4-diaminophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]benzene-1,3-diamine
SMILESNc1ccc(Oc2ccc(C(c3ccc(Oc4ccc(N)cc4N)cc3)(C(F)(F)F)C(F)(F)F)cc2)c(N)c1
InChIInChI=1S/C27H22F6N4O2/c28-26(29,30)25(27(31,32)33,15-1-7-19(8-2-15)38-23-11-5-17(34)13-21(23)36)16-3-9-20(10-4-16)39-24-12-6-18(35)14-22(24)37/h1-14H,34-37H2
InChIKeyZLBXQVDBGOWGIS-UHFFFAOYSA-N
MW548.49 g/mol
LogP7.01
Rot. Bonds6

About 4-[4-[2-[4-(2,4-diaminophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]benzene-1,3-diamine

4-[4-[2-[4-(2,4-diaminophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]benzene-1,3-diamine (PubChem CID 141164699) has the molecular formula C27H22F6N4O2 and a molecular weight of 548.49 g/mol. Its IUPAC name is 4-[4-[2-[4-(2,4-diaminophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]benzene-1,3-diamine.

Molecular Properties

Compound Name4-[4-[2-[4-(2,4-diaminophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]benzene-1,3-diamine
PubChem CID141164699
Molecular FormulaC27H22F6N4O2
Molecular Weight548.49 g/mol
Exact Mass548.16
IUPAC Name4-[4-[2-[4-(2,4-diaminophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]benzene-1,3-diamine
SMILESNc1ccc(Oc2ccc(C(c3ccc(Oc4ccc(N)cc4N)cc3)(C(F)(F)F)C(F)(F)F)cc2)c(N)c1
InChIInChI=1S/C27H22F6N4O2/c28-26(29,30)25(27(31,32)33,15-1-7-19(8-2-15)38-23-11-5-17(34)13-21(23)36)16-3-9-20(10-4-16)39-24-12-6-18(35)14-22(24)37/h1-14H,34-37H2
InChIKeyZLBXQVDBGOWGIS-UHFFFAOYSA-N
XLogP7.01
TPSA122.54 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.49
LogP ≤ 57.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[4-(2,4-diaminophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]benzene-1,3-diamine?
The IUPAC name of 4-[4-[2-[4-(2,4-diaminophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]benzene-1,3-diamine (CID 141164699) is 4-[4-[2-[4-(2,4-diaminophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]benzene-1,3-diamine.
What is the SMILES notation for 4-[4-[2-[4-(2,4-diaminophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]benzene-1,3-diamine?
The canonical SMILES for 4-[4-[2-[4-(2,4-diaminophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]benzene-1,3-diamine is Nc1ccc(Oc2ccc(C(c3ccc(Oc4ccc(N)cc4N)cc3)(C(F)(F)F)C(F)(F)F)cc2)c(N)c1.
What is the InChIKey of 4-[4-[2-[4-(2,4-diaminophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]benzene-1,3-diamine?
The InChIKey is ZLBXQVDBGOWGIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F6N4O2/c28-26(29,30)25(27(31,32)33,15-1-7-19(8-2-15)38-23-11-5-17(34)13-21(23)36)16-3-9-20(10-4-16)39-24-12-6-18(35)14-22(24)37/h1-14H,34-37H2.
What are the key properties of 4-[4-[2-[4-(2,4-diaminophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]benzene-1,3-diamine?
4-[4-[2-[4-(2,4-diaminophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]benzene-1,3-diamine has a molecular weight of 548.49 g/mol, XLogP of 7.01, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[4-(2,4-diaminophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]benzene-1,3-diamine is sourced from PubChem (CID 141164699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).