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

C27H19F7N2O2 — CID 90268482

IUPAC4-[4-[4-amino-2-(trifluoromethyl)phenoxy]-3-[3-(fluoromethyl)phenyl]phenoxy]-3-(trifluoromethyl)aniline
SMILESNc1ccc(Oc2ccc(Oc3ccc(N)cc3C(F)(F)F)c(-c3cccc(CF)c3)c2)c(C(F)(F)F)c1
InChIInChI=1S/C27H19F7N2O2/c28-14-15-2-1-3-16(10-15)20-13-19(37-24-7-4-17(35)11-21(24)26(29,30)31)6-9-23(20)38-25-8-5-18(36)12-22(25)27(32,33)34/h1-13H,14,35-36H2
InChIKeyFYQMNLLMOKYJRC-UHFFFAOYSA-N
MW536.45 g/mol
LogP8.61
Rot. Bonds6

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

4-[4-[4-amino-2-(trifluoromethyl)phenoxy]-3-[3-(fluoromethyl)phenyl]phenoxy]-3-(trifluoromethyl)aniline (PubChem CID 90268482) has the molecular formula C27H19F7N2O2 and a molecular weight of 536.45 g/mol. Its IUPAC name is 4-[4-[4-amino-2-(trifluoromethyl)phenoxy]-3-[3-(fluoromethyl)phenyl]phenoxy]-3-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-[4-[4-amino-2-(trifluoromethyl)phenoxy]-3-[3-(fluoromethyl)phenyl]phenoxy]-3-(trifluoromethyl)aniline
PubChem CID90268482
Molecular FormulaC27H19F7N2O2
Molecular Weight536.45 g/mol
Exact Mass536.13
IUPAC Name4-[4-[4-amino-2-(trifluoromethyl)phenoxy]-3-[3-(fluoromethyl)phenyl]phenoxy]-3-(trifluoromethyl)aniline
SMILESNc1ccc(Oc2ccc(Oc3ccc(N)cc3C(F)(F)F)c(-c3cccc(CF)c3)c2)c(C(F)(F)F)c1
InChIInChI=1S/C27H19F7N2O2/c28-14-15-2-1-3-16(10-15)20-13-19(37-24-7-4-17(35)11-21(24)26(29,30)31)6-9-23(20)38-25-8-5-18(36)12-22(25)27(32,33)34/h1-13H,14,35-36H2
InChIKeyFYQMNLLMOKYJRC-UHFFFAOYSA-N
XLogP8.61
TPSA70.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.45
LogP ≤ 58.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[4-amino-2-(trifluoromethyl)phenoxy]-3-[3-(fluoromethyl)phenyl]phenoxy]-3-(trifluoromethyl)aniline?
The IUPAC name of 4-[4-[4-amino-2-(trifluoromethyl)phenoxy]-3-[3-(fluoromethyl)phenyl]phenoxy]-3-(trifluoromethyl)aniline (CID 90268482) is 4-[4-[4-amino-2-(trifluoromethyl)phenoxy]-3-[3-(fluoromethyl)phenyl]phenoxy]-3-(trifluoromethyl)aniline.
What is the SMILES notation for 4-[4-[4-amino-2-(trifluoromethyl)phenoxy]-3-[3-(fluoromethyl)phenyl]phenoxy]-3-(trifluoromethyl)aniline?
The canonical SMILES for 4-[4-[4-amino-2-(trifluoromethyl)phenoxy]-3-[3-(fluoromethyl)phenyl]phenoxy]-3-(trifluoromethyl)aniline is Nc1ccc(Oc2ccc(Oc3ccc(N)cc3C(F)(F)F)c(-c3cccc(CF)c3)c2)c(C(F)(F)F)c1.
What is the InChIKey of 4-[4-[4-amino-2-(trifluoromethyl)phenoxy]-3-[3-(fluoromethyl)phenyl]phenoxy]-3-(trifluoromethyl)aniline?
The InChIKey is FYQMNLLMOKYJRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19F7N2O2/c28-14-15-2-1-3-16(10-15)20-13-19(37-24-7-4-17(35)11-21(24)26(29,30)31)6-9-23(20)38-25-8-5-18(36)12-22(25)27(32,33)34/h1-13H,14,35-36H2.
What are the key properties of 4-[4-[4-amino-2-(trifluoromethyl)phenoxy]-3-[3-(fluoromethyl)phenyl]phenoxy]-3-(trifluoromethyl)aniline?
4-[4-[4-amino-2-(trifluoromethyl)phenoxy]-3-[3-(fluoromethyl)phenyl]phenoxy]-3-(trifluoromethyl)aniline has a molecular weight of 536.45 g/mol, XLogP of 8.61, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-amino-2-(trifluoromethyl)phenoxy]-3-[3-(fluoromethyl)phenyl]phenoxy]-3-(trifluoromethyl)aniline is sourced from PubChem (CID 90268482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).