4-[4-[6-[4-[4-amino-2-(trifluoromethyl)phenoxy]phenyl]-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]phenoxy]-3-(trifluoromethyl)aniline

C38H24F9N3O2 — CID 134822603

IUPAC4-[4-[6-[4-[4-amino-2-(trifluoromethyl)phenoxy]phenyl]-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]phenoxy]-3-(trifluoromethyl)aniline
SMILESNc1ccc(Oc2ccc(-c3cc(-c4ccc(C(F)(F)F)cc4)cc(-c4ccc(Oc5ccc(N)cc5C(F)(F)F)cc4)n3)cc2)c(C(F)(F)F)c1
InChIInChI=1S/C38H24F9N3O2/c39-36(40,41)25-7-1-21(2-8-25)24-17-32(22-3-11-28(12-4-22)51-34-15-9-26(48)19-30(34)37(42,43)44)50-33(18-24)23-5-13-29(14-6-23)52-35-16-10-27(49)20-31(35)38(45,46)47/h1-20H,48-49H2
InChIKeyIQNRXAOGVIBQBE-UHFFFAOYSA-N
MW725.61 g/mol
LogP11.89
Rot. Bonds7

About 4-[4-[6-[4-[4-amino-2-(trifluoromethyl)phenoxy]phenyl]-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]phenoxy]-3-(trifluoromethyl)aniline

4-[4-[6-[4-[4-amino-2-(trifluoromethyl)phenoxy]phenyl]-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]phenoxy]-3-(trifluoromethyl)aniline (PubChem CID 134822603) has the molecular formula C38H24F9N3O2 and a molecular weight of 725.61 g/mol. Its IUPAC name is 4-[4-[6-[4-[4-amino-2-(trifluoromethyl)phenoxy]phenyl]-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]phenoxy]-3-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-[4-[6-[4-[4-amino-2-(trifluoromethyl)phenoxy]phenyl]-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]phenoxy]-3-(trifluoromethyl)aniline
PubChem CID134822603
Molecular FormulaC38H24F9N3O2
Molecular Weight725.61 g/mol
Exact Mass725.17
IUPAC Name4-[4-[6-[4-[4-amino-2-(trifluoromethyl)phenoxy]phenyl]-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]phenoxy]-3-(trifluoromethyl)aniline
SMILESNc1ccc(Oc2ccc(-c3cc(-c4ccc(C(F)(F)F)cc4)cc(-c4ccc(Oc5ccc(N)cc5C(F)(F)F)cc4)n3)cc2)c(C(F)(F)F)c1
InChIInChI=1S/C38H24F9N3O2/c39-36(40,41)25-7-1-21(2-8-25)24-17-32(22-3-11-28(12-4-22)51-34-15-9-26(48)19-30(34)37(42,43)44)50-33(18-24)23-5-13-29(14-6-23)52-35-16-10-27(49)20-31(35)38(45,46)47/h1-20H,48-49H2
InChIKeyIQNRXAOGVIBQBE-UHFFFAOYSA-N
XLogP11.89
TPSA83.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.61
LogP ≤ 511.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[6-[4-[4-amino-2-(trifluoromethyl)phenoxy]phenyl]-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]phenoxy]-3-(trifluoromethyl)aniline?
The IUPAC name of 4-[4-[6-[4-[4-amino-2-(trifluoromethyl)phenoxy]phenyl]-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]phenoxy]-3-(trifluoromethyl)aniline (CID 134822603) is 4-[4-[6-[4-[4-amino-2-(trifluoromethyl)phenoxy]phenyl]-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]phenoxy]-3-(trifluoromethyl)aniline.
What is the SMILES notation for 4-[4-[6-[4-[4-amino-2-(trifluoromethyl)phenoxy]phenyl]-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]phenoxy]-3-(trifluoromethyl)aniline?
The canonical SMILES for 4-[4-[6-[4-[4-amino-2-(trifluoromethyl)phenoxy]phenyl]-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]phenoxy]-3-(trifluoromethyl)aniline is Nc1ccc(Oc2ccc(-c3cc(-c4ccc(C(F)(F)F)cc4)cc(-c4ccc(Oc5ccc(N)cc5C(F)(F)F)cc4)n3)cc2)c(C(F)(F)F)c1.
What is the InChIKey of 4-[4-[6-[4-[4-amino-2-(trifluoromethyl)phenoxy]phenyl]-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]phenoxy]-3-(trifluoromethyl)aniline?
The InChIKey is IQNRXAOGVIBQBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H24F9N3O2/c39-36(40,41)25-7-1-21(2-8-25)24-17-32(22-3-11-28(12-4-22)51-34-15-9-26(48)19-30(34)37(42,43)44)50-33(18-24)23-5-13-29(14-6-23)52-35-16-10-27(49)20-31(35)38(45,46)47/h1-20H,48-49H2.
What are the key properties of 4-[4-[6-[4-[4-amino-2-(trifluoromethyl)phenoxy]phenyl]-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]phenoxy]-3-(trifluoromethyl)aniline?
4-[4-[6-[4-[4-amino-2-(trifluoromethyl)phenoxy]phenyl]-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]phenoxy]-3-(trifluoromethyl)aniline has a molecular weight of 725.61 g/mol, XLogP of 11.89, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[6-[4-[4-amino-2-(trifluoromethyl)phenoxy]phenyl]-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]phenoxy]-3-(trifluoromethyl)aniline is sourced from PubChem (CID 134822603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).