4-[6-(4-aminophenoxy)-9,9-bis(trifluoromethyl)xanthen-3-yl]oxyaniline

C27H18F6N2O3 — CID 15180811

IUPAC4-[6-(4-aminophenoxy)-9,9-bis(trifluoromethyl)xanthen-3-yl]oxyaniline
SMILESNc1ccc(Oc2ccc3c(c2)Oc2cc(Oc4ccc(N)cc4)ccc2C3(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C27H18F6N2O3/c28-26(29,30)25(27(31,32)33)21-11-9-19(36-17-5-1-15(34)2-6-17)13-23(21)38-24-14-20(10-12-22(24)25)37-18-7-3-16(35)4-8-18/h1-14H,34-35H2
InChIKeyKOVHPFZBAQQMOP-UHFFFAOYSA-N
MW532.44 g/mol
LogP7.95
Rot. Bonds4

About 4-[6-(4-aminophenoxy)-9,9-bis(trifluoromethyl)xanthen-3-yl]oxyaniline

4-[6-(4-aminophenoxy)-9,9-bis(trifluoromethyl)xanthen-3-yl]oxyaniline (PubChem CID 15180811) has the molecular formula C27H18F6N2O3 and a molecular weight of 532.44 g/mol. Its IUPAC name is 4-[6-(4-aminophenoxy)-9,9-bis(trifluoromethyl)xanthen-3-yl]oxyaniline.

Molecular Properties

Compound Name4-[6-(4-aminophenoxy)-9,9-bis(trifluoromethyl)xanthen-3-yl]oxyaniline
PubChem CID15180811
Molecular FormulaC27H18F6N2O3
Molecular Weight532.44 g/mol
Exact Mass532.12
IUPAC Name4-[6-(4-aminophenoxy)-9,9-bis(trifluoromethyl)xanthen-3-yl]oxyaniline
SMILESNc1ccc(Oc2ccc3c(c2)Oc2cc(Oc4ccc(N)cc4)ccc2C3(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C27H18F6N2O3/c28-26(29,30)25(27(31,32)33)21-11-9-19(36-17-5-1-15(34)2-6-17)13-23(21)38-24-14-20(10-12-22(24)25)37-18-7-3-16(35)4-8-18/h1-14H,34-35H2
InChIKeyKOVHPFZBAQQMOP-UHFFFAOYSA-N
XLogP7.95
TPSA79.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.44
LogP ≤ 57.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[6-(4-aminophenoxy)-9,9-bis(trifluoromethyl)xanthen-3-yl]oxyaniline?
The IUPAC name of 4-[6-(4-aminophenoxy)-9,9-bis(trifluoromethyl)xanthen-3-yl]oxyaniline (CID 15180811) is 4-[6-(4-aminophenoxy)-9,9-bis(trifluoromethyl)xanthen-3-yl]oxyaniline.
What is the SMILES notation for 4-[6-(4-aminophenoxy)-9,9-bis(trifluoromethyl)xanthen-3-yl]oxyaniline?
The canonical SMILES for 4-[6-(4-aminophenoxy)-9,9-bis(trifluoromethyl)xanthen-3-yl]oxyaniline is Nc1ccc(Oc2ccc3c(c2)Oc2cc(Oc4ccc(N)cc4)ccc2C3(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of 4-[6-(4-aminophenoxy)-9,9-bis(trifluoromethyl)xanthen-3-yl]oxyaniline?
The InChIKey is KOVHPFZBAQQMOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18F6N2O3/c28-26(29,30)25(27(31,32)33)21-11-9-19(36-17-5-1-15(34)2-6-17)13-23(21)38-24-14-20(10-12-22(24)25)37-18-7-3-16(35)4-8-18/h1-14H,34-35H2.
What are the key properties of 4-[6-(4-aminophenoxy)-9,9-bis(trifluoromethyl)xanthen-3-yl]oxyaniline?
4-[6-(4-aminophenoxy)-9,9-bis(trifluoromethyl)xanthen-3-yl]oxyaniline has a molecular weight of 532.44 g/mol, XLogP of 7.95, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(4-aminophenoxy)-9,9-bis(trifluoromethyl)xanthen-3-yl]oxyaniline is sourced from PubChem (CID 15180811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).